HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume&page=1774",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume&page=1772",
"results": [
{
"id": "mp-1204968",
"created_at": "2022-09-04T14:43:18.882081Z",
"structure_string": "Ce4 Tm11 S22\n1.0\n1.965847 19.496996 0.000000\n-1.965847 19.496996 0.000000\n0.000000 0.275510 11.311971\nCe Tm S\n4 11 22\ndirect\n0.103967 0.103967 0.988063 Ce\n0.896033 0.896033 0.011937 Ce\n0.367282 0.367282 0.652519 Ce\n0.632718 0.632718 0.347481 Ce\n0.798107 0.798107 0.941796 Tm\n0.201893 0.201893 0.058204 Tm\n0.461756 0.461756 0.728939 Tm\n0.538244 0.538244 0.271061 Tm\n0.657615 0.657615 0.697818 Tm\n0.342385 0.342385 0.302182 Tm\n0.264122 0.264122 0.647973 Tm\n0.735878 0.735878 0.352027 Tm\n0.069509 0.069509 0.640226 Tm\n0.930491 0.930491 0.359774 Tm\n0.000000 0.000000 0.000000 Tm\n0.087603 0.087603 0.248443 S\n0.912397 0.912397 0.751557 S\n0.188589 0.188589 0.307876 S\n0.811411 0.811411 0.692124 S\n0.279961 0.279961 0.409776 S\n0.720039 0.720039 0.590224 S\n0.445830 0.445830 0.504518 S\n0.554170 0.554170 0.495482 S\n0.134811 0.134811 0.545805 S\n0.865189 0.865189 0.454195 S\n0.592962 0.592962 0.788601 S\n0.407038 0.407038 0.211399 S\n0.452811 0.452811 0.968475 S\n0.547189 0.547189 0.031525 S\n0.351113 0.351113 0.908573 S\n0.648887 0.648887 0.091427 S\n0.168309 0.168309 0.848760 S\n0.831691 0.831691 0.151240 S\n0.007864 0.007864 0.760442 S\n0.992136 0.992136 0.239558 S\n0.255154 0.255154 0.880638 S\n0.744846 0.744846 0.119362 S\n",
"nsites": 37,
"nelements": 3,
"elements": [
"Ce",
"Tm",
"S"
],
"chemical_system": "Ce-S-Tm",
"density": 5.982712081579938,
"density_atomic": 0.04266935015102543,
"volume": 867.1329623966822,
"volume_molar": 14.113504749158398,
"formula_full": "Ce4 Tm11 S22",
"formula_reduced": "Ce4(TmS2)11",
"formula_anonymous": "A4B11C22",
"energy": -250.3903331,
"energy_per_atom": -6.7673062999999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.3243331,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.6605971,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.613000Z",
"spacegroup": 12
},
{
"id": "mp-777374",
"created_at": "2022-09-04T14:46:42.655544Z",
"structure_string": "Li32 Ti13 Cr3 O48\n1.0\n-5.081235 0.000000 0.000000\n-0.005193 -8.829199 0.000000\n1.595274 2.852911 19.327517\nLi Ti Cr O\n32 13 3 48\ndirect\n0.990916 0.168645 0.249848 Li\n0.875400 0.377000 0.375134 Li\n0.751388 0.250135 0.000130 Li\n0.742901 0.921069 0.000396 Li\n0.988868 0.168815 0.749254 Li\n0.759527 0.580884 0.499043 Li\n0.874016 0.375771 0.875148 Li\n0.754596 0.248954 0.500045 Li\n0.741143 0.918945 0.499689 Li\n0.624927 0.124994 0.125005 Li\n0.754221 0.578471 0.999208 Li\n0.509070 0.330617 0.249946 Li\n0.626462 0.125398 0.624857 Li\n0.498738 0.999925 0.249780 Li\n0.495435 0.669816 0.250250 Li\n0.506379 0.332489 0.750619 Li\n0.376236 0.874520 0.374847 Li\n0.501023 0.999479 0.750674 Li\n0.251020 0.749186 0.999460 Li\n0.488854 0.668711 0.750745 Li\n0.243545 0.420810 0.999744 Li\n0.374511 0.873403 0.874849 Li\n0.258534 0.081408 0.500501 Li\n0.245734 0.750051 0.499879 Li\n0.124941 0.624999 0.124998 Li\n0.240721 0.419674 0.500665 Li\n0.007368 0.830523 0.250575 Li\n0.257339 0.079745 0.999734 Li\n0.125894 0.623558 0.625151 Li\n0.997344 0.500849 0.250407 Li\n0.009963 0.831692 0.749840 Li\n0.005942 0.498876 0.749622 Li\n0.872967 0.039241 0.373667 Ti\n0.872788 0.707184 0.873419 Ti\n0.879661 0.041031 0.874497 Ti\n0.626352 0.790897 0.124969 Ti\n0.623988 0.458852 0.125008 Ti\n0.622055 0.791093 0.625163 Ti\n0.626803 0.459166 0.626677 Ti\n0.376141 0.541458 0.375998 Ti\n0.372616 0.208582 0.375450 Ti\n0.379195 0.211275 0.876818 Ti\n0.124020 0.958466 0.124990 Ti\n0.126449 0.291380 0.125070 Ti\n0.118280 0.959651 0.623305 Ti\n0.877484 0.709823 0.375093 Cr\n0.371876 0.540708 0.875118 Cr\n0.131057 0.290273 0.624834 Cr\n0.962328 0.106423 0.068361 O\n0.928623 0.784446 0.068089 O\n0.928079 0.427433 0.067218 O\n0.959942 0.105064 0.567996 O\n0.821232 0.965368 0.181749 O\n0.822002 0.322556 0.182992 O\n0.929669 0.785283 0.568269 O\n0.930664 0.425063 0.568245 O\n0.787732 0.643437 0.181555 O\n0.709850 0.857244 0.318429 O\n0.821431 0.965858 0.681840 O\n0.826068 0.320328 0.681820 O\n0.680766 0.537127 0.319085 O\n0.678082 0.176514 0.317107 O\n0.786464 0.643172 0.682083 O\n0.712779 0.855885 0.818059 O\n0.462362 0.606364 0.068363 O\n0.576799 0.716635 0.430574 O\n0.572193 0.072377 0.433013 O\n0.674878 0.533069 0.818964 O\n0.677119 0.177658 0.816935 O\n0.428039 0.927296 0.067013 O\n0.428918 0.284571 0.068342 O\n0.536298 0.393824 0.432081 O\n0.465596 0.605940 0.568113 O\n0.567131 0.712095 0.930617 O\n0.571050 0.073472 0.932830 O\n0.322066 0.822426 0.182813 O\n0.321344 0.465673 0.181948 O\n0.428215 0.927633 0.567009 O\n0.419968 0.283126 0.568939 O\n0.540311 0.393264 0.931820 O\n0.287544 0.143402 0.181621 O\n0.214863 0.357326 0.318241 O\n0.323075 0.824204 0.682913 O\n0.324578 0.466340 0.681863 O\n0.168640 0.679371 0.318118 O\n0.179083 0.034075 0.318278 O\n0.285039 0.149015 0.681146 O\n0.213913 0.362808 0.819485 O\n0.074684 0.571589 0.432997 O\n0.071489 0.214091 0.431583 O\n0.176096 0.678366 0.817020 O\n0.177701 0.036302 0.817976 O\n0.036566 0.888511 0.430937 O\n0.078821 0.570729 0.932225 O\n0.070834 0.215778 0.931620 O\n0.034390 0.892979 0.931585 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.3864824713795554,
"density_atomic": 0.11071452032470704,
"volume": 867.0949367657303,
"volume_molar": 5.4393414182151325,
"formula_full": "Li32 Ti13 Cr3 O48",
"formula_reduced": "Li32Ti13Cr3O48",
"formula_anonymous": "A3B13C32D48",
"energy": -702.72311282,
"energy_per_atom": -7.320032425208333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -663.75011282,
"band_gap": 1.4592,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0066035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.380000Z",
"spacegroup": 1
},
{
"id": "mp-1205057",
"created_at": "2022-09-04T14:48:14.460726Z",
"structure_string": "Na8 Si4 O48\n1.0\n0.000000 0.000000 -7.498465\n13.378285 0.000000 0.000000\n-6.689142 -8.643283 3.749232\nNa Si O\n8 4 48\ndirect\n0.764622 0.445555 0.743430 Na\n0.735378 0.702125 0.256570 Na\n0.978808 0.797875 0.743430 Na\n0.521192 0.054445 0.256570 Na\n0.235378 0.554445 0.256570 Na\n0.264622 0.297875 0.743430 Na\n0.021192 0.202125 0.256570 Na\n0.478808 0.945555 0.743430 Na\n0.750000 0.918094 0.000000 Si\n0.250000 0.581906 0.000000 Si\n0.250000 0.081906 0.000000 Si\n0.750000 0.418094 0.000000 Si\n0.557836 0.786458 0.922364 O\n0.942164 0.864095 0.077636 O\n0.364527 0.635905 0.922364 O\n0.135473 0.713542 0.077636 O\n0.442164 0.213542 0.077636 O\n0.057836 0.135905 0.922364 O\n0.635473 0.364095 0.077636 O\n0.864527 0.286458 0.922364 O\n0.754406 0.894726 0.851229 O\n0.745594 0.043497 0.148771 O\n0.096823 0.456503 0.851229 O\n0.403177 0.605274 0.148771 O\n0.245594 0.105274 0.148771 O\n0.254406 0.956503 0.851229 O\n0.903177 0.543497 0.148771 O\n0.596823 0.394726 0.851229 O\n0.951682 0.685508 0.051236 O\n0.548318 0.634273 0.948764 O\n0.099554 0.865727 0.051236 O\n0.400446 0.814492 0.948764 O\n0.048318 0.314492 0.948764 O\n0.451682 0.365727 0.051236 O\n0.900446 0.134273 0.948764 O\n0.599554 0.185508 0.051236 O\n0.353731 0.412732 0.553281 O\n0.146269 0.859452 0.446719 O\n0.199550 0.640548 0.553281 O\n0.300450 0.087268 0.446719 O\n0.646269 0.587268 0.446719 O\n0.853731 0.140548 0.553281 O\n0.800450 0.359452 0.446719 O\n0.699550 0.912732 0.553281 O\n0.348544 0.704089 0.565467 O\n0.151456 0.138622 0.434533 O\n0.216923 0.361378 0.565467 O\n0.283077 0.795911 0.434533 O\n0.651456 0.295911 0.434533 O\n0.848544 0.861378 0.565467 O\n0.783077 0.638622 0.434533 O\n0.716923 0.204089 0.565467 O\n0.695056 0.609338 0.580919 O\n0.804944 0.028419 0.419081 O\n0.885863 0.471581 0.580919 O\n0.614137 0.890662 0.419081 O\n0.304944 0.390662 0.419081 O\n0.195056 0.971581 0.580919 O\n0.114137 0.528419 0.419081 O\n0.385863 0.109338 0.580919 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Na",
"Si",
"O"
],
"chemical_system": "Na-O-Si",
"density": 2.0381380744949467,
"density_atomic": 0.0691989819409,
"volume": 867.0647792368322,
"volume_molar": 8.702643581004216,
"formula_full": "Na8 Si4 O48",
"formula_reduced": "Na2SiO12",
"formula_anonymous": "AB2C12",
"energy": -304.08738032,
"energy_per_atom": -5.068123005333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.08738032,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9977559,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.076000Z",
"spacegroup": 73
},
{
"id": "mp-1176492",
"created_at": "2022-09-04T14:41:45.867035Z",
"structure_string": "Mn4 Fe4 Co4 P12 O48\n1.0\n6.008836 0.000000 0.000000\n0.000000 9.859153 0.000000\n0.000000 0.042215 14.635405\nMn Fe Co P O\n4 4 4 12 48\ndirect\n0.000000 0.214472 0.147028 Mn\n0.500000 0.281916 0.978837 Mn\n0.500000 0.283752 0.645142 Mn\n0.500000 0.285686 0.310831 Mn\n0.000000 0.222098 0.820331 Fe\n0.000000 0.221824 0.487398 Fe\n0.000000 0.727579 0.344706 Fe\n0.000000 0.728561 0.010510 Fe\n0.000000 0.730506 0.675362 Co\n0.500000 0.773843 0.511006 Co\n0.500000 0.770738 0.840466 Co\n0.500000 0.772642 0.176540 Co\n0.500000 0.099166 0.806306 P\n0.500000 0.099540 0.473599 P\n0.500000 0.097953 0.139772 P\n0.000000 0.400998 0.972719 P\n0.000000 0.404766 0.639306 P\n0.000000 0.401750 0.305289 P\n0.500000 0.600340 0.694437 P\n0.500000 0.601009 0.361262 P\n0.500000 0.600091 0.026810 P\n0.000000 0.898876 0.861303 P\n0.000000 0.901019 0.531006 P\n0.000000 0.902004 0.195686 P\n0.000000 0.050235 0.883039 O\n0.000000 0.054546 0.219261 O\n0.000000 0.052174 0.554059 O\n0.500000 0.117707 0.911312 O\n0.500000 0.118790 0.578576 O\n0.500000 0.119073 0.243807 O\n0.297280 0.170239 0.759746 O\n0.702720 0.170239 0.759746 O\n0.299363 0.168123 0.090807 O\n0.700637 0.168123 0.090807 O\n0.296723 0.168922 0.426958 O\n0.703277 0.168922 0.426958 O\n0.802101 0.326170 0.923191 O\n0.197899 0.326170 0.923191 O\n0.198015 0.330260 0.589470 O\n0.801985 0.330260 0.589470 O\n0.799447 0.328587 0.257202 O\n0.200553 0.328587 0.257202 O\n0.000000 0.381104 0.742095 O\n0.000000 0.379722 0.408832 O\n0.000000 0.378848 0.076465 O\n0.500000 0.446881 0.714992 O\n0.500000 0.448264 0.382289 O\n0.500000 0.446929 0.048302 O\n0.000000 0.552079 0.950960 O\n0.000000 0.557507 0.617245 O\n0.000000 0.553861 0.282909 O\n0.500000 0.622123 0.922544 O\n0.500000 0.622492 0.589775 O\n0.500000 0.624334 0.256590 O\n0.299302 0.670676 0.743585 O\n0.700698 0.670676 0.743585 O\n0.298364 0.672678 0.409008 O\n0.701636 0.672678 0.409008 O\n0.298370 0.671905 0.075014 O\n0.701630 0.671905 0.075014 O\n0.799200 0.826969 0.579682 O\n0.200800 0.826969 0.579682 O\n0.800535 0.825822 0.909971 O\n0.199465 0.825822 0.909971 O\n0.800421 0.829327 0.244826 O\n0.199579 0.829327 0.244826 O\n0.000000 0.877626 0.756717 O\n0.000000 0.880201 0.427618 O\n0.000000 0.883215 0.091973 O\n0.500000 0.944444 0.787594 O\n0.500000 0.943273 0.121013 O\n0.500000 0.944168 0.455686 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mn-O-P",
"density": 3.48283410403969,
"density_atomic": 0.08304199884348823,
"volume": 867.0311529434712,
"volume_molar": 7.251921731014821,
"formula_full": "Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -564.63003298,
"energy_per_atom": -7.842083791388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -509.40603298,
"band_gap": 0.6409,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 51.9996434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.846000Z",
"spacegroup": 6
},
{
"id": "mp-775997",
"created_at": "2022-09-04T14:40:09.169330Z",
"structure_string": "V12 P8 O44\n1.0\n7.421573 0.000000 0.000000\n0.000000 9.915578 0.000000\n0.000000 2.243641 11.781812\nV P O\n12 8 44\ndirect\n0.201745 0.487622 0.163898 V\n0.862354 0.065737 0.265489 V\n0.298255 0.987622 0.163898 V\n0.637646 0.565737 0.265489 V\n0.313911 0.179880 0.319978 V\n0.186089 0.679880 0.319978 V\n0.813911 0.320120 0.680022 V\n0.686089 0.820120 0.680022 V\n0.362354 0.434263 0.734511 V\n0.701745 0.012378 0.836102 V\n0.137646 0.934263 0.734511 V\n0.798255 0.512378 0.836102 V\n0.807915 0.359313 0.095257 P\n0.692085 0.859313 0.095257 P\n0.701032 0.255618 0.428215 P\n0.798968 0.755618 0.428215 P\n0.201032 0.244382 0.571785 P\n0.298968 0.744382 0.571785 P\n0.307915 0.140687 0.904743 P\n0.192085 0.640687 0.904743 P\n0.245963 0.115045 0.031840 O\n0.782383 0.202795 0.143148 O\n0.254037 0.615045 0.031840 O\n0.009182 0.393815 0.098976 O\n0.717617 0.702795 0.143148 O\n0.680856 0.440051 0.158448 O\n0.490818 0.893815 0.098976 O\n0.819144 0.940051 0.158448 O\n0.112646 0.077928 0.257688 O\n0.443349 0.037026 0.261227 O\n0.322350 0.318652 0.211778 O\n0.387354 0.577928 0.257688 O\n0.056651 0.537026 0.261227 O\n0.177650 0.818652 0.211778 O\n0.863595 0.197154 0.370633 O\n0.636405 0.697154 0.370633 O\n0.681406 0.413921 0.381416 O\n0.534576 0.173841 0.404964 O\n0.818594 0.913921 0.381416 O\n0.965424 0.673841 0.404964 O\n0.218648 0.259603 0.443107 O\n0.718648 0.240397 0.556893 O\n0.281352 0.759603 0.443107 O\n0.781352 0.740397 0.556893 O\n0.034576 0.326159 0.595036 O\n0.181406 0.086079 0.618584 O\n0.465424 0.826159 0.595036 O\n0.318594 0.586079 0.618584 O\n0.363595 0.302846 0.629367 O\n0.136405 0.802846 0.629367 O\n0.822350 0.181348 0.788222 O\n0.943349 0.462974 0.738773 O\n0.612646 0.422072 0.742312 O\n0.677650 0.681348 0.788222 O\n0.556651 0.962974 0.738773 O\n0.887354 0.922072 0.742312 O\n0.180856 0.059949 0.841552 O\n0.509182 0.106185 0.901024 O\n0.319144 0.559949 0.841552 O\n0.282383 0.297205 0.856852 O\n0.990818 0.606185 0.901024 O\n0.745963 0.384955 0.968160 O\n0.217617 0.797205 0.856852 O\n0.754037 0.884955 0.968160 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"V",
"P",
"O"
],
"chemical_system": "O-P-V",
"density": 2.9936369500763647,
"density_atomic": 0.07381657432998305,
"volume": 867.0139542631725,
"volume_molar": 8.158250114776605,
"formula_full": "V12 P8 O44",
"formula_reduced": "V3P2O11",
"formula_anonymous": "A2B3C11",
"energy": -530.65233591,
"energy_per_atom": -8.29144274859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -480.02433591,
"band_gap": 1.0239,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0010337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.977000Z",
"spacegroup": 14
},
{
"id": "mp-1196628",
"created_at": "2022-09-04T14:40:26.726045Z",
"structure_string": "Ca6 Si2 C2 S2 O48\n1.0\n9.917630 0.000000 0.000000\n0.000000 10.044979 0.000000\n0.000000 5.021462 8.702810\nCa Si C S O\n6 2 2 2 48\ndirect\n0.758108 0.792760 0.995314 Ca\n0.757441 0.211862 0.792584 Ca\n0.757300 0.995968 0.211688 Ca\n0.258108 0.207240 0.004686 Ca\n0.257441 0.788138 0.207416 Ca\n0.257300 0.004032 0.788312 Ca\n0.485952 0.999719 0.999892 Si\n0.985952 0.000281 0.000108 Si\n0.019614 0.667208 0.666458 C\n0.519614 0.332792 0.333542 C\n0.473976 0.667566 0.665887 S\n0.973976 0.332434 0.334113 S\n0.651952 0.999830 0.999857 O\n0.151952 0.000170 0.000143 O\n0.420554 0.866630 0.968780 O\n0.420943 0.164263 0.867038 O\n0.420926 0.968593 0.164286 O\n0.920554 0.133370 0.031220 O\n0.920943 0.835737 0.132962 O\n0.920926 0.031407 0.835714 O\n0.528863 0.614423 0.825747 O\n0.527886 0.560654 0.613082 O\n0.527423 0.826924 0.559438 O\n0.028863 0.385577 0.174253 O\n0.027886 0.439346 0.386918 O\n0.027423 0.173076 0.440562 O\n0.018717 0.548402 0.802006 O\n0.018760 0.650294 0.547922 O\n0.019411 0.802588 0.649734 O\n0.518717 0.451598 0.197994 O\n0.518760 0.349706 0.452078 O\n0.519411 0.197412 0.350266 O\n0.328027 0.665493 0.668288 O\n0.828027 0.334507 0.331712 O\n0.707258 0.660457 0.673043 O\n0.207258 0.339543 0.326957 O\n0.974267 0.683817 0.002694 O\n0.973603 0.310971 0.685505 O\n0.973634 0.003115 0.312082 O\n0.474267 0.316183 0.997306 O\n0.473603 0.689029 0.314495 O\n0.473634 0.996885 0.687918 O\n0.249843 0.602371 0.998073 O\n0.249082 0.399159 0.603644 O\n0.249830 0.997576 0.399760 O\n0.749843 0.397629 0.001927 O\n0.749082 0.600841 0.396356 O\n0.749830 0.002424 0.600240 O\n0.765704 0.870887 0.725146 O\n0.766655 0.404360 0.870152 O\n0.764702 0.725868 0.402576 O\n0.265704 0.129113 0.274854 O\n0.266655 0.595640 0.129848 O\n0.264702 0.274132 0.597424 O\n0.700344 0.113151 0.614928 O\n0.699022 0.272365 0.111527 O\n0.700202 0.614813 0.271224 O\n0.200344 0.886849 0.385072 O\n0.199022 0.727635 0.888473 O\n0.200202 0.385187 0.728776 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Ca",
"Si",
"C",
"S",
"O"
],
"chemical_system": "C-Ca-O-S-Si",
"density": 2.2078632030284626,
"density_atomic": 0.06920457616938332,
"volume": 866.9946890960731,
"volume_molar": 8.701940093181648,
"formula_full": "Ca6 Si2 C2 S2 O48",
"formula_reduced": "Ca3SiCSO24",
"formula_anonymous": "ABCD3E24",
"energy": -325.11986963,
"energy_per_atom": -5.418664493833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.11986963,
"band_gap": 0.3747,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.997286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.737000Z",
"spacegroup": 4
},
{
"id": "mp-1246310",
"created_at": "2022-09-04T14:46:14.030383Z",
"structure_string": "In16 Se12 N8\n1.0\n6.605075 0.000000 0.000000\n0.000000 11.922757 0.000000\n0.000000 0.000000 11.009351\nIn Se N\n16 12 8\ndirect\n0.767080 0.250000 0.950106 In\n0.267080 0.250000 0.549894 In\n0.232920 0.750000 0.049894 In\n0.732920 0.750000 0.450106 In\n0.884112 0.250000 0.378890 In\n0.384112 0.250000 0.121110 In\n0.115888 0.750000 0.621110 In\n0.615888 0.750000 0.878890 In\n0.637243 0.529603 0.113445 In\n0.137243 0.970397 0.386555 In\n0.362757 0.029603 0.886555 In\n0.862757 0.470397 0.613445 In\n0.362757 0.470397 0.886555 In\n0.862757 0.029603 0.613445 In\n0.637243 0.970397 0.113445 In\n0.137243 0.529603 0.386555 In\n0.999351 0.250000 0.150256 Se\n0.499351 0.250000 0.349744 Se\n0.000649 0.750000 0.849744 Se\n0.500649 0.750000 0.650256 Se\n0.531393 0.567190 0.345154 Se\n0.031393 0.932810 0.154846 Se\n0.468607 0.067190 0.654846 Se\n0.968607 0.432810 0.845154 Se\n0.468607 0.432810 0.654846 Se\n0.968607 0.067190 0.845154 Se\n0.531393 0.932810 0.345154 Se\n0.031393 0.567190 0.154846 Se\n0.458946 0.623506 0.980926 N\n0.958946 0.876494 0.519074 N\n0.541054 0.123506 0.019074 N\n0.041054 0.376494 0.480926 N\n0.541054 0.376494 0.019074 N\n0.041054 0.123506 0.480926 N\n0.458946 0.876494 0.980926 N\n0.958946 0.623506 0.519074 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"In",
"Se",
"N"
],
"chemical_system": "In-N-Se",
"density": 5.547926457307654,
"density_atomic": 0.0415227718104492,
"volume": 866.9941439444225,
"volume_molar": 14.503224369247262,
"formula_full": "In16 Se12 N8",
"formula_reduced": "In4Se3N2",
"formula_anonymous": "A2B3C4",
"energy": -165.65647432999998,
"energy_per_atom": -4.6015687313888884,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.10447433,
"band_gap": 0.0452999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.241000Z",
"spacegroup": 62
},
{
"id": "mp-1247260",
"created_at": "2022-09-04T14:40:34.794063Z",
"structure_string": "Ga16 Te12 N8\n1.0\n6.373513 0.000000 0.000000\n0.000000 11.340364 -0.000002\n0.000000 -0.000001 11.995175\nGa Te N\n16 12 8\ndirect\n0.567514 0.250000 0.882578 Ga\n0.067515 0.250000 0.617422 Ga\n0.432486 0.750000 0.117422 Ga\n0.932485 0.750000 0.382578 Ga\n0.943706 0.250000 0.383667 Ga\n0.443706 0.250000 0.116333 Ga\n0.056294 0.750000 0.616333 Ga\n0.556294 0.750000 0.883667 Ga\n0.714028 0.500014 0.009418 Ga\n0.214028 0.999986 0.490582 Ga\n0.285971 0.000014 0.990582 Ga\n0.785971 0.499986 0.509418 Ga\n0.285972 0.499986 0.990582 Ga\n0.785972 0.000014 0.509418 Ga\n0.714029 0.999986 0.009418 Ga\n0.214029 0.500014 0.490582 Ga\n0.016502 0.250000 0.157863 Te\n0.516502 0.250000 0.342137 Te\n0.983498 0.750000 0.842137 Te\n0.483498 0.750000 0.657863 Te\n0.513626 0.521965 0.335843 Te\n0.013626 0.978035 0.164157 Te\n0.486374 0.021965 0.664157 Te\n0.986374 0.478035 0.835843 Te\n0.486374 0.478035 0.664157 Te\n0.986374 0.021965 0.835843 Te\n0.513626 0.978035 0.335843 Te\n0.013626 0.521965 0.164157 Te\n0.501927 0.623025 0.985331 N\n0.001927 0.876975 0.514669 N\n0.498073 0.123025 0.014669 N\n0.998073 0.376975 0.485331 N\n0.498073 0.376975 0.014669 N\n0.998073 0.123025 0.485331 N\n0.501927 0.876975 0.985331 N\n0.001927 0.623025 0.514669 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ga",
"Te",
"N"
],
"chemical_system": "Ga-N-Te",
"density": 5.283968939912893,
"density_atomic": 0.04152312605462856,
"volume": 866.9867474004188,
"volume_molar": 14.503100638610798,
"formula_full": "Ga16 Te12 N8",
"formula_reduced": "Ga4Te3N2",
"formula_anonymous": "A2B3C4",
"energy": -165.58473726,
"energy_per_atom": -4.599576035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.63273726,
"band_gap": 1.2967999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.615000Z",
"spacegroup": 62
},
{
"id": "mp-1199632",
"created_at": "2022-09-04T14:45:19.749731Z",
"structure_string": "U4 H24 C4 S6 N4 O32\n1.0\n8.763471 0.000000 0.000000\n0.027792 9.959925 0.000000\n1.027956 0.031472 9.932856\nU H C S N O\n4 24 4 6 4 32\ndirect\n0.496967 0.865568 0.474655 U\n0.737350 0.367688 0.340888 U\n0.494071 0.258547 0.859419 U\n0.736363 0.749463 0.947894 U\n0.108733 0.378875 0.556702 H\n0.941046 0.452087 0.614542 H\n0.050283 0.383086 0.723169 H\n0.215226 0.499927 0.011052 H\n0.255686 0.663713 0.026835 H\n0.080339 0.608427 0.077987 H\n0.031954 0.144870 0.016938 H\n0.957018 0.005566 0.088455 H\n0.128758 0.998744 0.999311 H\n0.965329 0.903187 0.513240 H\n0.003307 0.866678 0.671038 H\n0.139940 0.931321 0.559426 H\n0.255292 0.546957 0.661094 H\n0.079614 0.625559 0.727342 H\n0.134423 0.622386 0.548641 H\n0.190485 0.456103 0.243806 H\n0.204830 0.632541 0.278166 H\n0.367357 0.542360 0.201684 H\n0.248692 0.130298 0.159185 H\n0.152389 0.989757 0.241679 H\n0.066437 0.153610 0.255228 H\n0.991060 0.142012 0.558633 H\n0.054439 0.099825 0.719346 H\n0.860277 0.069149 0.687278 H\n0.136335 0.567370 0.643602 C\n0.242593 0.551377 0.208983 C\n0.137048 0.084987 0.189641 C\n0.979456 0.071304 0.643086 C\n0.383904 0.218485 0.518875 S\n0.386044 0.904538 0.836843 S\n0.840064 0.719785 0.291882 S\n0.621062 0.561144 0.657498 S\n0.849444 0.397528 0.980497 S\n0.619907 0.059628 0.155897 S\n0.053976 0.437192 0.633821 N\n0.195300 0.583124 0.072459 N\n0.058843 0.057130 0.065930 N\n0.024767 0.934547 0.592756 N\n0.723259 0.468387 0.571688 O\n0.880136 0.390610 0.125136 O\n0.868146 0.579708 0.337967 O\n0.547774 0.243458 0.466260 O\n0.720824 0.158344 0.214975 O\n0.903470 0.291333 0.403591 O\n0.579343 0.451214 0.275396 O\n0.875493 0.722874 0.140698 O\n0.878307 0.538854 0.931576 O\n0.720279 0.651950 0.729373 O\n0.673211 0.751649 0.323457 O\n0.939618 0.814081 0.352226 O\n0.519638 0.482205 0.756916 O\n0.525697 0.641664 0.572594 O\n0.662692 0.935026 0.540637 O\n0.518980 0.991638 0.263392 O\n0.322786 0.798879 0.418116 O\n0.357998 0.069713 0.513343 O\n0.359284 0.859704 0.698519 O\n0.280248 0.836003 0.937859 O\n0.356775 0.052583 0.847784 O\n0.551282 0.879203 0.855613 O\n0.684565 0.365404 0.971199 O\n0.954427 0.305864 0.901083 O\n0.574023 0.663505 0.032729 O\n0.904609 0.829801 0.860547 O\n0.326789 0.333408 0.953980 O\n0.653638 0.184143 0.759516 O\n0.362110 0.261545 0.663554 O\n0.522053 0.127361 0.063169 O\n0.722847 0.959578 0.079529 O\n0.274361 0.289849 0.444185 O\n",
"nsites": 74,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-U",
"density": 3.418371818080262,
"density_atomic": 0.08535429083631127,
"volume": 866.97457473947,
"volume_molar": 7.055463411381391,
"formula_full": "U4 H24 C4 S6 N4 O32",
"formula_reduced": "U2H12C2S3(NO8)2",
"formula_anonymous": "A2B2C2D3E12F16",
"energy": -501.39586362,
"energy_per_atom": -6.7756197786486485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -477.96786362,
"band_gap": 1.9032,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.585000Z",
"spacegroup": 1
},
{
"id": "mp-618375",
"created_at": "2022-09-04T14:42:14.660859Z",
"structure_string": "Ag16 Te4 N8 O24\n1.0\n9.535114 0.000000 0.000000\n0.000000 9.535114 0.000000\n0.000000 0.000000 9.535114\nAg Te N O\n16 4 8 24\ndirect\n0.492688 0.630961 0.744691 Ag\n0.130961 0.755309 0.507312 Ag\n0.255309 0.992688 0.869039 Ag\n0.992688 0.869039 0.255309 Ag\n0.007312 0.369039 0.244691 Ag\n0.244691 0.007312 0.369039 Ag\n0.369039 0.244691 0.007312 Ag\n0.012735 0.512735 0.987265 Ag\n0.512735 0.987265 0.012735 Ag\n0.630961 0.744691 0.492688 Ag\n0.507312 0.130961 0.755309 Ag\n0.869039 0.255309 0.992688 Ag\n0.487265 0.487265 0.487265 Ag\n0.744691 0.492688 0.630961 Ag\n0.755309 0.507312 0.130961 Ag\n0.987265 0.012735 0.512735 Ag\n0.895933 0.604067 0.395933 Te\n0.104067 0.104067 0.104067 Te\n0.395933 0.895933 0.604067 Te\n0.604067 0.395933 0.895933 Te\n0.192869 0.692869 0.807131 N\n0.280197 0.719803 0.219803 N\n0.807131 0.192869 0.692869 N\n0.692869 0.807131 0.192869 N\n0.219803 0.280197 0.719803 N\n0.780197 0.780197 0.780197 N\n0.307131 0.307131 0.307131 N\n0.719803 0.219803 0.280197 N\n0.315518 0.653957 0.330389 O\n0.297515 0.676024 0.888214 O\n0.676024 0.888214 0.297515 O\n0.830389 0.184482 0.346043 O\n0.153957 0.169611 0.684482 O\n0.797515 0.823976 0.111786 O\n0.184482 0.346043 0.830389 O\n0.815518 0.846043 0.669611 O\n0.388214 0.202485 0.323976 O\n0.346043 0.830389 0.184482 O\n0.330389 0.315518 0.653957 O\n0.611786 0.702485 0.176024 O\n0.888214 0.297515 0.676024 O\n0.669611 0.815518 0.846043 O\n0.846043 0.669611 0.815518 O\n0.111786 0.797515 0.823976 O\n0.202485 0.323976 0.388214 O\n0.684482 0.153957 0.169611 O\n0.176024 0.611786 0.702485 O\n0.823976 0.111786 0.797515 O\n0.323976 0.388214 0.202485 O\n0.702485 0.176024 0.611786 O\n0.653957 0.330389 0.315518 O\n0.169611 0.684482 0.153957 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ag",
"Te",
"N",
"O"
],
"chemical_system": "Ag-N-O-Te",
"density": 5.23364959586293,
"density_atomic": 0.05998265354058823,
"volume": 866.9172990957021,
"volume_molar": 10.039803850833344,
"formula_full": "Ag16 Te4 N8 O24",
"formula_reduced": "Ag4Te(NO3)2",
"formula_anonymous": "AB2C4D6",
"energy": -267.88183509,
"energy_per_atom": -5.151573751730769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.70583509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0076248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.358000Z",
"spacegroup": 198
},
{
"id": "mp-1214358",
"created_at": "2022-09-04T14:42:59.820540Z",
"structure_string": "Ca9 C9 O36\n1.0\n5.593037 -9.687424 0.000000\n5.593037 9.687424 0.000000\n0.000000 0.000000 8.000021\nCa C O\n9 9 36\ndirect\n0.894599 0.785491 0.705281 Ca\n0.214509 0.109108 0.038614 Ca\n0.890892 0.105401 0.371948 Ca\n0.548745 0.766287 0.075466 Ca\n0.233713 0.782458 0.408800 Ca\n0.217542 0.451255 0.742133 Ca\n0.563448 0.118088 0.739622 Ca\n0.881912 0.445360 0.072955 Ca\n0.554640 0.436552 0.406288 Ca\n0.834818 0.931260 0.022717 C\n0.068740 0.903558 0.356051 C\n0.096442 0.165182 0.689384 C\n0.399104 0.829728 0.763673 C\n0.170272 0.569376 0.097007 C\n0.430624 0.600896 0.430340 C\n0.502598 0.238934 0.080399 C\n0.761066 0.263665 0.413733 C\n0.736335 0.497402 0.747066 C\n0.314579 0.697930 0.789175 O\n0.302070 0.616649 0.122509 O\n0.383351 0.685421 0.455842 O\n0.430202 0.844792 0.244448 O\n0.155208 0.585411 0.577781 O\n0.414589 0.569798 0.911114 O\n0.653449 0.366146 0.773135 O\n0.633854 0.287304 0.106468 O\n0.712696 0.346551 0.439801 O\n0.510750 0.891375 0.851893 O\n0.108625 0.619375 0.185226 O\n0.380625 0.489250 0.518559 O\n0.770494 0.818824 0.936447 O\n0.181176 0.951670 0.269781 O\n0.048330 0.229506 0.603114 O\n0.771576 0.963401 0.133213 O\n0.036599 0.808175 0.466546 O\n0.191825 0.228424 0.799879 O\n0.437463 0.284697 0.168475 O\n0.715303 0.152765 0.501808 O\n0.847235 0.562537 0.835142 O\n0.094162 0.916296 0.864482 O\n0.083704 0.177866 0.197815 O\n0.822134 0.905838 0.531148 O\n0.439103 0.142791 0.971222 O\n0.857209 0.296312 0.304555 O\n0.703688 0.560897 0.637888 O\n0.764533 0.254448 0.894030 O\n0.745552 0.510085 0.227364 O\n0.489915 0.235467 0.560697 O\n0.966046 0.015541 0.991926 O\n0.984459 0.950505 0.325259 O\n0.049495 0.033954 0.658592 O\n0.368116 0.896421 0.656596 O\n0.103579 0.471695 0.989929 O\n0.528305 0.631884 0.323263 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ca",
"C",
"O"
],
"chemical_system": "C-Ca-O",
"density": 2.001222848505568,
"density_atomic": 0.062289756965258486,
"volume": 866.9162095160843,
"volume_molar": 9.667947112650948,
"formula_full": "Ca9 C9 O36",
"formula_reduced": "CaCO4",
"formula_anonymous": "ABC4",
"energy": -383.4286686100001,
"energy_per_atom": -7.100530900185187,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -358.69666861,
"band_gap": 0.4463,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0026043,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.109000Z",
"spacegroup": 144
},
{
"id": "mp-558599",
"created_at": "2022-09-04T14:39:48.882230Z",
"structure_string": "K8 Mn8 P8 O28 F8\n1.0\n6.993335 0.000000 0.000000\n0.000000 10.811347 0.000000\n0.000000 0.000000 11.465701\nK Mn P O F\n8 8 8 28 8\ndirect\n0.500063 0.563813 0.173258 K\n0.000063 0.436187 0.326742 K\n0.500063 0.063813 0.826742 K\n0.499937 0.436187 0.826742 K\n0.000063 0.936187 0.673258 K\n0.999937 0.563813 0.673258 K\n0.999937 0.063813 0.326742 K\n0.499937 0.936187 0.173258 K\n0.500000 0.250000 0.334495 Mn\n0.500000 0.750000 0.665505 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.250000 0.834495 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.750000 0.165505 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.784237 0.748618 0.421742 P\n0.215763 0.251382 0.578258 P\n0.284237 0.251382 0.078258 P\n0.715763 0.248618 0.078258 P\n0.715763 0.748618 0.921742 P\n0.784237 0.248618 0.578258 P\n0.284237 0.751382 0.921742 P\n0.215763 0.751382 0.421742 P\n0.000000 0.750000 0.480349 O\n0.775934 0.112891 0.084019 O\n0.202472 0.689669 0.301723 O\n0.674746 0.326672 0.487105 O\n0.702472 0.310331 0.198277 O\n0.825254 0.826672 0.012895 O\n0.724066 0.112891 0.584019 O\n0.674746 0.826672 0.512895 O\n0.724066 0.612891 0.415981 O\n0.500000 0.750000 0.980349 O\n0.325254 0.673328 0.512895 O\n0.275934 0.887109 0.415981 O\n0.224066 0.387109 0.084019 O\n0.174746 0.673328 0.012895 O\n0.325254 0.173328 0.487105 O\n0.702472 0.810331 0.801723 O\n0.797528 0.310331 0.698277 O\n0.000000 0.250000 0.519651 O\n0.297528 0.189669 0.198277 O\n0.297528 0.689669 0.801723 O\n0.275934 0.387109 0.584019 O\n0.202472 0.189669 0.698277 O\n0.825254 0.326672 0.987105 O\n0.500000 0.250000 0.019651 O\n0.797528 0.810331 0.301723 O\n0.775934 0.612891 0.915981 O\n0.224066 0.887109 0.915981 O\n0.174746 0.173328 0.987105 O\n0.116600 0.928919 0.156427 F\n0.383400 0.928919 0.656427 F\n0.383400 0.428919 0.343573 F\n0.883400 0.071081 0.843573 F\n0.116600 0.428919 0.843573 F\n0.616600 0.071081 0.343573 F\n0.616600 0.571081 0.656427 F\n0.883400 0.571081 0.156427 F\n",
"nsites": 60,
"nelements": 5,
"elements": [
"K",
"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-K-Mn-O-P",
"density": 3.064913683119799,
"density_atomic": 0.06921281274779835,
"volume": 866.8915135501207,
"volume_molar": 8.700904530413792,
"formula_full": "K8 Mn8 P8 O28 F8",
"formula_reduced": "K2Mn2P2O7F2",
"formula_anonymous": "A2B2C2D2E7",
"energy": -443.34765137,
"energy_per_atom": -7.389127522833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -407.07165137,
"band_gap": 3.3580000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.909000Z",
"spacegroup": 60
}
]
}