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=formation_energy_per_atom&page=6",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=4",
"results": [
{
"id": "mp-756787",
"created_at": "2022-09-04T14:43:00.595796Z",
"structure_string": "Li3 Co1 Ni4 O8\n1.0\n2.878829 5.073360 0.000000\n-2.878829 5.073360 0.000000\n0.000000 3.325098 4.764199\nLi Co Ni O\n3 1 4 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.263542 0.737436 0.762281 O\n0.736458 0.262564 0.237719 O\n0.269882 0.269882 0.211810 O\n0.730118 0.730118 0.788190 O\n0.249645 0.249645 0.778727 O\n0.750355 0.750355 0.221273 O\n0.737436 0.263542 0.762281 O\n0.262564 0.736458 0.237719 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 5.280261907912341,
"density_atomic": 0.11497106226093523,
"volume": 139.1654533354387,
"volume_molar": 5.237962180720147,
"formula_full": "Li3 Co1 Ni4 O8",
"formula_reduced": "Li3Co(NiO2)4",
"formula_anonymous": "AB3C4D8",
"energy": -99.20981085,
"energy_per_atom": -6.200613178125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.91181085,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0015033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.227000Z",
"spacegroup": 12
},
{
"id": "mp-1197377",
"created_at": "2022-09-04T14:43:00.664418Z",
"structure_string": "Ca72 P48 O192\n1.0\n-10.503800 0.000000 -7.684673\n10.497098 0.000000 -7.678819\n0.000000 -27.553268 0.000000\nCa P O\n72 48 192\ndirect\n0.914093 0.805766 0.525908 Ca\n0.085907 0.694234 0.025908 Ca\n0.085907 0.194234 0.474092 Ca\n0.914093 0.305766 0.974092 Ca\n0.672218 0.320672 0.549589 Ca\n0.327782 0.179328 0.049589 Ca\n0.327782 0.679328 0.450411 Ca\n0.672218 0.820672 0.950411 Ca\n0.949658 0.537781 0.573295 Ca\n0.050342 0.962219 0.073295 Ca\n0.050342 0.462219 0.426705 Ca\n0.949658 0.037781 0.926705 Ca\n0.440208 0.082885 0.589360 Ca\n0.559792 0.417115 0.089360 Ca\n0.559792 0.917115 0.410640 Ca\n0.440208 0.582885 0.910640 Ca\n0.254542 0.810893 0.587094 Ca\n0.745458 0.689107 0.087094 Ca\n0.745458 0.189107 0.412906 Ca\n0.254542 0.310893 0.912906 Ca\n0.667781 0.536698 0.638331 Ca\n0.332219 0.963302 0.138331 Ca\n0.332219 0.463302 0.361669 Ca\n0.667781 0.036698 0.861669 Ca\n0.056037 0.676898 0.691457 Ca\n0.943963 0.823102 0.191457 Ca\n0.943963 0.323102 0.308543 Ca\n0.056037 0.176898 0.808543 Ca\n0.323365 0.194343 0.715633 Ca\n0.676635 0.305657 0.215633 Ca\n0.676635 0.805657 0.284367 Ca\n0.323365 0.694343 0.784367 Ca\n0.062719 0.947836 0.734698 Ca\n0.937281 0.552164 0.234698 Ca\n0.937281 0.052164 0.265302 Ca\n0.062719 0.447836 0.765302 Ca\n0.561964 0.431072 0.758793 Ca\n0.438036 0.068928 0.258793 Ca\n0.438036 0.568928 0.241207 Ca\n0.561964 0.931072 0.741207 Ca\n0.791985 0.705117 0.745309 Ca\n0.208015 0.794883 0.245309 Ca\n0.208015 0.294883 0.254691 Ca\n0.791985 0.205117 0.754691 Ca\n0.324301 0.971738 0.801921 Ca\n0.675699 0.528262 0.301921 Ca\n0.675699 0.028262 0.198079 Ca\n0.324301 0.471738 0.698079 Ca\n0.927163 0.817980 0.851623 Ca\n0.072837 0.682020 0.351623 Ca\n0.072837 0.182020 0.148377 Ca\n0.927163 0.317980 0.648377 Ca\n0.675993 0.348430 0.872555 Ca\n0.324007 0.151570 0.372555 Ca\n0.324007 0.651570 0.127445 Ca\n0.675993 0.848430 0.627445 Ca\n0.950815 0.553821 0.913344 Ca\n0.049185 0.946179 0.413344 Ca\n0.049185 0.446179 0.086656 Ca\n0.950815 0.053821 0.586656 Ca\n0.438397 0.077789 0.924517 Ca\n0.561603 0.422211 0.424517 Ca\n0.561603 0.922211 0.075483 Ca\n0.438397 0.577789 0.575483 Ca\n0.200224 0.818259 0.914569 Ca\n0.799776 0.681741 0.414569 Ca\n0.799776 0.181741 0.085431 Ca\n0.200224 0.318259 0.585431 Ca\n0.693319 0.543434 0.973665 Ca\n0.306681 0.956566 0.473665 Ca\n0.306681 0.456566 0.026335 Ca\n0.693319 0.043434 0.526335 Ca\n0.888734 0.776718 0.636855 P\n0.111266 0.723282 0.136855 P\n0.111266 0.223282 0.363145 P\n0.888734 0.276718 0.863145 P\n0.455848 0.335415 0.631261 P\n0.544152 0.164585 0.131261 P\n0.544152 0.664585 0.368739 P\n0.455848 0.835415 0.868739 P\n0.299993 0.908563 0.692046 P\n0.700007 0.591437 0.192046 P\n0.700007 0.091437 0.307954 P\n0.299993 0.408563 0.807954 P\n0.843457 0.479016 0.708229 P\n0.156543 0.020984 0.208229 P\n0.156543 0.520984 0.291771 P\n0.843457 0.979016 0.791771 P\n0.100822 0.725877 0.808199 P\n0.899178 0.774123 0.308199 P\n0.899178 0.274123 0.191801 P\n0.100822 0.225877 0.691801 P\n0.542772 0.169488 0.796429 P\n0.457228 0.330512 0.296429 P\n0.457228 0.830512 0.203571 P\n0.542772 0.669488 0.703571 P\n0.700608 0.595357 0.863318 P\n0.299392 0.904643 0.363318 P\n0.299392 0.404643 0.136682 P\n0.700608 0.095357 0.636682 P\n0.157520 0.030632 0.867739 P\n0.842480 0.469368 0.367739 P\n0.842480 0.969368 0.132261 P\n0.157520 0.530632 0.632261 P\n0.897801 0.786457 0.975008 P\n0.102199 0.713543 0.475008 P\n0.102199 0.213543 0.024992 P\n0.897801 0.286457 0.524992 P\n0.475536 0.337942 0.964679 P\n0.524464 0.162058 0.464679 P\n0.524464 0.662058 0.035321 P\n0.475536 0.837942 0.535321 P\n0.300225 0.937891 0.029355 P\n0.699775 0.562109 0.529355 P\n0.699775 0.062109 0.970645 P\n0.300225 0.437891 0.470645 P\n0.844301 0.470543 0.039465 P\n0.155699 0.029457 0.539465 P\n0.155699 0.529457 0.960535 P\n0.844301 0.970543 0.460535 P\n0.935254 0.712400 0.600449 O\n0.064746 0.787600 0.100449 O\n0.064746 0.287600 0.399551 O\n0.935254 0.212400 0.899551 O\n0.968338 0.816486 0.679629 O\n0.031662 0.683514 0.179629 O\n0.031662 0.183514 0.320371 O\n0.968338 0.316486 0.820371 O\n0.860849 0.869576 0.609563 O\n0.139151 0.630424 0.109563 O\n0.139151 0.130424 0.390437 O\n0.860849 0.369576 0.890437 O\n0.778941 0.707752 0.659214 O\n0.221059 0.792248 0.159214 O\n0.221059 0.292248 0.340786 O\n0.778941 0.207752 0.840786 O\n0.399325 0.211988 0.636749 O\n0.600675 0.288012 0.136749 O\n0.600675 0.788012 0.363251 O\n0.399325 0.711988 0.863251 O\n0.570332 0.360927 0.610112 O\n0.429668 0.139073 0.110112 O\n0.429668 0.639073 0.389888 O\n0.570332 0.860927 0.889888 O\n0.464143 0.384473 0.683757 O\n0.535857 0.115527 0.183757 O\n0.535857 0.615527 0.316243 O\n0.464143 0.884473 0.816243 O\n0.386616 0.388425 0.600020 O\n0.613384 0.111575 0.100020 O\n0.613384 0.611575 0.399980 O\n0.386616 0.888425 0.899980 O\n0.365243 0.869441 0.731939 O\n0.634757 0.630559 0.231939 O\n0.634757 0.130559 0.268061 O\n0.365243 0.369441 0.768061 O\n0.368879 0.953760 0.647281 O\n0.631121 0.546240 0.147281 O\n0.631121 0.046240 0.352719 O\n0.368879 0.453760 0.852719 O\n0.255268 0.993872 0.718275 O\n0.744732 0.506128 0.218275 O\n0.744732 0.006128 0.281725 O\n0.255268 0.493872 0.781725 O\n0.203917 0.813977 0.673864 O\n0.796083 0.686023 0.173864 O\n0.796083 0.186023 0.326136 O\n0.203917 0.313977 0.826136 O\n0.877035 0.384239 0.731437 O\n0.122965 0.115761 0.231437 O\n0.122965 0.615761 0.268563 O\n0.877035 0.884239 0.768563 O\n0.890592 0.491011 0.655654 O\n0.109408 0.008989 0.155654 O\n0.109408 0.508989 0.344346 O\n0.890592 0.991011 0.844346 O\n0.898686 0.585576 0.736035 O\n0.101314 0.914424 0.236035 O\n0.101314 0.414424 0.263965 O\n0.898686 0.085576 0.763965 O\n0.720609 0.457295 0.707992 O\n0.279391 0.042705 0.207992 O\n0.279391 0.542705 0.292008 O\n0.720609 0.957295 0.792008 O\n0.044255 0.790348 0.776403 O\n0.955745 0.709652 0.276403 O\n0.955745 0.209652 0.223597 O\n0.044255 0.290348 0.723597 O\n0.029659 0.684437 0.853258 O\n0.970341 0.815563 0.353258 O\n0.970341 0.315563 0.146742 O\n0.029659 0.184437 0.646742 O\n0.124392 0.636056 0.776833 O\n0.875608 0.863944 0.276833 O\n0.875608 0.363944 0.223167 O\n0.124392 0.136056 0.723167 O\n0.213936 0.798710 0.825654 O\n0.786064 0.701290 0.325654 O\n0.786064 0.201290 0.174346 O\n0.213936 0.298710 0.674346 O\n0.429955 0.143649 0.772577 O\n0.570045 0.356351 0.272577 O\n0.570045 0.856351 0.227423 O\n0.429955 0.643649 0.727423 O\n0.606008 0.291245 0.793996 O\n0.393992 0.208755 0.293996 O\n0.393992 0.708755 0.206004 O\n0.606008 0.791245 0.706004 O\n0.531351 0.134184 0.850544 O\n0.468649 0.365816 0.350544 O\n0.468649 0.865816 0.149456 O\n0.531351 0.634184 0.649456 O\n0.610576 0.106321 0.770191 O\n0.389424 0.393679 0.270191 O\n0.389424 0.893679 0.229809 O\n0.610576 0.606321 0.729809 O\n0.632645 0.636513 0.901131 O\n0.367355 0.863487 0.401131 O\n0.367355 0.363487 0.098869 O\n0.632645 0.136513 0.598869 O\n0.630196 0.499705 0.833013 O\n0.369804 0.000295 0.333013 O\n0.369804 0.500295 0.166987 O\n0.630196 0.999705 0.666987 O\n0.775861 0.547242 0.894411 O\n0.224139 0.952758 0.394411 O\n0.224139 0.452758 0.105589 O\n0.775861 0.047242 0.605589 O\n0.768253 0.687396 0.830172 O\n0.231747 0.812604 0.330172 O\n0.231747 0.312604 0.169828 O\n0.768253 0.187396 0.669828 O\n0.129506 0.130941 0.887336 O\n0.870494 0.369059 0.387336 O\n0.870494 0.869059 0.112664 O\n0.129506 0.630941 0.612664 O\n0.140682 0.027103 0.811364 O\n0.859318 0.472897 0.311364 O\n0.859318 0.972897 0.188636 O\n0.140682 0.527103 0.688636 O\n0.080313 0.927754 0.892052 O\n0.919687 0.572246 0.392052 O\n0.919687 0.072246 0.107948 O\n0.080313 0.427754 0.607948 O\n0.274406 0.031273 0.877908 O\n0.725594 0.468727 0.377908 O\n0.725594 0.968727 0.122092 O\n0.274406 0.531273 0.622092 O\n0.963797 0.710418 0.959622 O\n0.036203 0.789582 0.459622 O\n0.036203 0.289582 0.040378 O\n0.963797 0.210418 0.540378 O\n0.967646 0.875791 0.007439 O\n0.032354 0.624209 0.507439 O\n0.032354 0.124209 0.992561 O\n0.967646 0.375791 0.492561 O\n0.859706 0.837312 0.929302 O\n0.140294 0.662688 0.429302 O\n0.140294 0.162688 0.070698 O\n0.859706 0.337312 0.570698 O\n0.790141 0.721180 0.001175 O\n0.209859 0.778820 0.501175 O\n0.209859 0.278820 0.998825 O\n0.790141 0.221180 0.498825 O\n0.400890 0.240827 0.936074 O\n0.599110 0.259173 0.436074 O\n0.599110 0.759173 0.063926 O\n0.400890 0.740827 0.563926 O\n0.590429 0.375560 0.942355 O\n0.409571 0.124440 0.442355 O\n0.409571 0.624440 0.057645 O\n0.590429 0.875560 0.557645 O\n0.481190 0.310130 0.019093 O\n0.518810 0.189870 0.519093 O\n0.518810 0.689870 0.980907 O\n0.481190 0.810130 0.480907 O\n0.422157 0.430207 0.960409 O\n0.577843 0.069793 0.460409 O\n0.577843 0.569793 0.039591 O\n0.422157 0.930207 0.539591 O\n0.375702 0.892613 0.060673 O\n0.624298 0.607387 0.560673 O\n0.624298 0.107387 0.939327 O\n0.375702 0.392613 0.439327 O\n0.362803 0.035037 0.997854 O\n0.637197 0.464963 0.497854 O\n0.637197 0.964962 0.002146 O\n0.362803 0.535038 0.502146 O\n0.235539 0.986876 0.066407 O\n0.764461 0.513124 0.566407 O\n0.764461 0.013124 0.933593 O\n0.235539 0.486876 0.433593 O\n0.221435 0.848177 0.998538 O\n0.778565 0.651823 0.498538 O\n0.778565 0.151823 0.001462 O\n0.221435 0.348177 0.501462 O\n0.855769 0.360667 0.056855 O\n0.144231 0.139333 0.556855 O\n0.144231 0.639333 0.943145 O\n0.855769 0.860667 0.443145 O\n0.845580 0.468249 0.982752 O\n0.154420 0.031751 0.482752 O\n0.154420 0.531751 0.017248 O\n0.845580 0.968249 0.517248 O\n0.942567 0.559905 0.059377 O\n0.057433 0.940095 0.559377 O\n0.057433 0.440095 0.940623 O\n0.942567 0.059905 0.440623 O\n0.738671 0.492178 0.055281 O\n0.261329 0.007822 0.555281 O\n0.261329 0.507822 0.944719 O\n0.738671 0.992178 0.444719 O\n",
"nsites": 312,
"nelements": 3,
"elements": [
"Ca",
"P",
"O"
],
"chemical_system": "Ca-O-P",
"density": 2.7809851625435837,
"density_atomic": 0.07019137044572522,
"volume": 4444.990858830017,
"volume_molar": 8.579602765637066,
"formula_full": "Ca72 P48 O192",
"formula_reduced": "Ca3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -2391.95951014,
"energy_per_atom": -7.666536891474359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2260.05551014,
"band_gap": 4.9039,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.680000Z",
"spacegroup": 14
},
{
"id": "mp-1205953",
"created_at": "2022-09-04T14:43:01.054020Z",
"structure_string": "Ho3 Bi3 Rh3\n1.0\n3.839026 -6.649389 0.000000\n3.839026 6.649389 0.000000\n0.000000 0.000000 3.974206\nHo Bi Rh\n3 3 3\ndirect\n0.600498 0.000000 0.000000 Ho\n0.000000 0.600498 0.000000 Ho\n0.399502 0.399502 0.000000 Ho\n0.265023 0.000000 0.500000 Bi\n0.000000 0.265023 0.500000 Bi\n0.734977 0.734977 0.500000 Bi\n0.333333 0.666667 0.500000 Rh\n0.666667 0.333333 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ho",
"Bi",
"Rh"
],
"chemical_system": "Bi-Ho-Rh",
"density": 11.70680025383858,
"density_atomic": 0.044356711901820126,
"volume": 202.9005220206752,
"volume_molar": 13.576616709844286,
"formula_full": "Ho3 Bi3 Rh3",
"formula_reduced": "HoBiRh",
"formula_anonymous": "ABC",
"energy": -54.15407652,
"energy_per_atom": -6.017119613333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.15407652,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024466,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.379000Z",
"spacegroup": 189
},
{
"id": "mp-1539400",
"created_at": "2022-09-04T14:43:01.721022Z",
"structure_string": "Sr2 Ta1 Cr1 O6\n1.0\n5.629569 0.000000 0.000000\n-2.801039 4.890983 0.000000\n-0.015037 -3.252785 4.603370\nSr Ta Cr O\n2 1 1 6\ndirect\n0.752175 0.501682 0.249690 Sr\n0.247825 0.498318 0.750310 Sr\n0.500000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Cr\n0.232637 0.501798 0.227070 O\n0.295427 0.040201 0.246861 O\n0.704573 0.959799 0.753139 O\n0.777156 0.005738 0.279020 O\n0.767363 0.498202 0.772930 O\n0.222844 0.994262 0.720980 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Ta",
"Cr",
"O"
],
"chemical_system": "Cr-O-Sr-Ta",
"density": 6.60522864706361,
"density_atomic": 0.07889560612879802,
"volume": 126.74977087665542,
"volume_molar": 7.633049615169676,
"formula_full": "Sr2 Ta1 Cr1 O6",
"formula_reduced": "Sr2TaCrO6",
"formula_anonymous": "ABC2D6",
"energy": -86.84394412,
"energy_per_atom": -8.684394412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.72294412,
"band_gap": 2.9169,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9992311,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.126000Z",
"spacegroup": 12
},
{
"id": "mp-1076121",
"created_at": "2022-09-04T14:43:00.269411Z",
"structure_string": "La4 Ni4 O10\n1.0\n0.000047 -0.000170 5.463977\n5.690655 -0.000345 0.000048\n-2.845784 7.926160 2.731694\nLa Ni O\n4 4 10\ndirect\n0.397328 0.124850 0.217525 La\n0.614858 0.875063 0.782435 La\n0.897328 0.592671 0.217524 La\n0.114857 0.407380 0.782441 La\n0.511188 0.500007 0.000084 Ni\n0.217614 0.808587 0.499947 Ni\n0.011177 0.000082 0.000090 Ni\n0.717608 0.191358 0.499953 Ni\n0.348356 0.139966 0.499974 O\n0.848325 0.860042 0.500010 O\n0.270497 0.240873 0.971711 O\n0.242176 0.759171 0.028344 O\n0.770493 0.230849 0.971710 O\n0.742164 0.769174 0.028349 O\n0.893594 0.206257 0.274818 O\n0.168417 0.793564 0.725135 O\n0.393597 0.568522 0.274815 O\n0.668422 0.431582 0.725135 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"La",
"Ni",
"O"
],
"chemical_system": "La-Ni-O",
"density": 6.403561131549287,
"density_atomic": 0.07303707078387095,
"volume": 246.45019038708503,
"volume_molar": 8.24532076022125,
"formula_full": "La4 Ni4 O10",
"formula_reduced": "La2Ni2O5",
"formula_anonymous": "A2B2C5",
"energy": -139.19446019,
"energy_per_atom": -7.733025566111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.16046019,
"band_gap": 0.5829999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.23e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.733000Z",
"spacegroup": 46
},
{
"id": "mp-644445",
"created_at": "2022-09-04T14:43:00.301506Z",
"structure_string": "Rb8 Cd2 Cl12\n1.0\n12.370837 3.864345 0.000000\n-12.370837 3.864345 0.000000\n0.000000 2.429589 8.496108\nRb Cd Cl\n8 2 12\ndirect\n0.526308 0.473692 0.250000 Rb\n0.473692 0.526308 0.750000 Rb\n0.011158 0.652786 0.107140 Rb\n0.357144 0.642856 0.250000 Rb\n0.347214 0.988842 0.392860 Rb\n0.988842 0.347214 0.892860 Rb\n0.642856 0.357144 0.750000 Rb\n0.652786 0.011158 0.607140 Rb\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.296792 0.174955 0.585107 Cl\n0.755212 0.327709 0.450722 Cl\n0.900574 0.742710 0.450998 Cl\n0.703208 0.825045 0.414893 Cl\n0.244788 0.672291 0.549278 Cl\n0.099426 0.257290 0.549002 Cl\n0.327709 0.755212 0.950722 Cl\n0.742710 0.900574 0.950998 Cl\n0.174955 0.296792 0.085107 Cl\n0.672291 0.244788 0.049278 Cl\n0.257290 0.099426 0.049002 Cl\n0.825045 0.703208 0.914893 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Rb",
"Cd",
"Cl"
],
"chemical_system": "Cd-Cl-Rb",
"density": 2.7269681168937865,
"density_atomic": 0.02708305700508912,
"volume": 812.3159802774859,
"volume_molar": 22.235823521947292,
"formula_full": "Rb8 Cd2 Cl12",
"formula_reduced": "Rb4CdCl6",
"formula_anonymous": "AB4C6",
"energy": -74.37220724,
"energy_per_atom": -3.3805548745454543,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.00420724,
"band_gap": 2.5953,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.272000Z",
"spacegroup": 15
},
{
"id": "mp-1179845",
"created_at": "2022-09-04T14:43:00.306823Z",
"structure_string": "Pt2 O12\n1.0\n4.505783 -3.680477 0.000000\n4.505783 3.680477 0.000000\n1.499444 0.000000 5.621357\nPt O\n2 12\ndirect\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.715003 0.130120 0.829263 O\n0.670737 0.369880 0.784997 O\n0.284997 0.869880 0.170737 O\n0.329263 0.630120 0.215003 O\n0.869880 0.170737 0.284997 O\n0.215003 0.329263 0.630120 O\n0.130120 0.829263 0.715003 O\n0.784997 0.670737 0.369880 O\n0.170737 0.284997 0.869880 O\n0.630120 0.215003 0.329263 O\n0.829263 0.715003 0.130120 O\n0.369880 0.784997 0.670737 O\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Pt",
"O"
],
"chemical_system": "O-Pt",
"density": 5.184973165299647,
"density_atomic": 0.0750900671234939,
"volume": 186.44276848195454,
"volume_molar": 8.019889967731585,
"formula_full": "Pt2 O12",
"formula_reduced": "PtO6",
"formula_anonymous": "AB6",
"energy": -73.47769487000001,
"energy_per_atom": -5.248406776428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.54569487,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000194,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.886000Z",
"spacegroup": 167
},
{
"id": "mp-119",
"created_at": "2022-09-04T14:43:00.408254Z",
"structure_string": "Se1\n1.0\n-1.723875 1.723875 1.723875\n1.723875 -1.723875 1.723875\n1.723875 1.723875 -1.723875\nSe\n1\ndirect\n0.000000 0.000000 0.000000 Se\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Se"
],
"chemical_system": "Se",
"density": 6.398511154134527,
"density_atomic": 0.04880032274309051,
"volume": 20.49166775524219,
"volume_molar": 12.34037076292217,
"formula_full": "Se1",
"formula_reduced": "Se",
"formula_anonymous": "A",
"energy": -2.90028467,
"energy_per_atom": -2.90028467,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.90028467,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026801,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.071000Z",
"spacegroup": 229
},
{
"id": "mp-1080794",
"created_at": "2022-09-04T14:43:00.427304Z",
"structure_string": "Tb2 P2 Ru4 C2\n1.0\n1.902021 -5.513999 0.000000\n1.902021 5.513999 0.000000\n0.000000 0.000000 7.078588\nTb P Ru C\n2 2 4 2\ndirect\n0.955169 0.044831 0.250000 Tb\n0.044831 0.955169 0.750000 Tb\n0.230712 0.769288 0.250000 P\n0.769288 0.230712 0.750000 P\n0.334280 0.665720 0.946436 Ru\n0.665720 0.334280 0.053564 Ru\n0.334280 0.665720 0.553564 Ru\n0.665720 0.334280 0.446436 Ru\n0.500000 0.500000 0.500000 C\n0.500000 0.500000 0.000000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Tb",
"P",
"Ru",
"C"
],
"chemical_system": "C-P-Ru-Tb",
"density": 9.037647125995242,
"density_atomic": 0.06735058591087931,
"volume": 148.4768078073197,
"volume_molar": 8.941482362111461,
"formula_full": "Tb2 P2 Ru4 C2",
"formula_reduced": "TbPRu2C",
"formula_anonymous": "ABCD2",
"energy": -82.43964083,
"energy_per_atom": -8.243964083,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.43964083,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.47e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.501000Z",
"spacegroup": 63
},
{
"id": "mp-1205042",
"created_at": "2022-09-04T14:43:00.434850Z",
"structure_string": "K4 Al4 S8 O56\n1.0\n15.138070 0.000000 0.000000\n0.000000 15.138070 0.000000\n0.000000 0.000000 15.138070\nK Al S O\n4 4 8 56\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.324715 0.675285 0.175285 S\n0.675285 0.175285 0.324715 S\n0.175285 0.324715 0.675285 S\n0.824715 0.824715 0.824715 S\n0.675285 0.324715 0.824715 S\n0.324715 0.824715 0.675285 S\n0.824715 0.675285 0.324715 S\n0.175285 0.175285 0.175285 S\n0.267734 0.732266 0.232266 O\n0.732266 0.232266 0.267734 O\n0.232266 0.267734 0.732266 O\n0.767734 0.767734 0.767734 O\n0.732266 0.267734 0.767734 O\n0.267734 0.767734 0.732266 O\n0.767734 0.732266 0.267734 O\n0.232266 0.232266 0.232266 O\n0.118277 0.813847 0.314051 O\n0.881723 0.313847 0.185949 O\n0.381723 0.186153 0.814051 O\n0.618277 0.686153 0.685949 O\n0.314051 0.118277 0.813847 O\n0.185949 0.881723 0.313847 O\n0.814051 0.381723 0.186153 O\n0.685949 0.618277 0.686153 O\n0.813847 0.314051 0.118277 O\n0.313847 0.185949 0.881723 O\n0.186153 0.814051 0.381723 O\n0.686153 0.685949 0.618277 O\n0.881723 0.186153 0.685949 O\n0.118277 0.686153 0.814051 O\n0.618277 0.813847 0.185949 O\n0.381723 0.313847 0.314051 O\n0.685949 0.881723 0.186153 O\n0.814051 0.118277 0.686153 O\n0.185949 0.618277 0.813847 O\n0.314051 0.381723 0.313847 O\n0.186153 0.685949 0.881723 O\n0.686153 0.814051 0.118277 O\n0.813847 0.185949 0.618277 O\n0.313847 0.314051 0.381723 O\n0.116103 0.975576 0.476180 O\n0.883897 0.475576 0.023820 O\n0.383897 0.024424 0.976180 O\n0.616103 0.524424 0.523820 O\n0.476180 0.116103 0.975576 O\n0.023820 0.883897 0.475576 O\n0.976180 0.383897 0.024424 O\n0.523820 0.616103 0.524424 O\n0.975576 0.476180 0.116103 O\n0.475576 0.023820 0.883897 O\n0.024424 0.976180 0.383897 O\n0.524424 0.523820 0.616103 O\n0.883897 0.024424 0.523820 O\n0.116103 0.524424 0.976180 O\n0.616103 0.975576 0.023820 O\n0.383897 0.475576 0.476180 O\n0.523820 0.883897 0.024424 O\n0.976180 0.116103 0.524424 O\n0.023820 0.616103 0.975576 O\n0.476180 0.383897 0.475576 O\n0.024424 0.523820 0.883897 O\n0.524424 0.976180 0.116103 O\n0.975576 0.023820 0.616103 O\n0.475576 0.476180 0.383897 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"K",
"Al",
"S",
"O"
],
"chemical_system": "Al-K-O-S",
"density": 0.6781845350887824,
"density_atomic": 0.020754915475230777,
"volume": 3469.0577316937697,
"volume_molar": 29.01549161781416,
"formula_full": "K4 Al4 S8 O56",
"formula_reduced": "KAl(SO7)2",
"formula_anonymous": "ABC2D14",
"energy": -300.70640191,
"energy_per_atom": -4.176477804305556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.70640191,
"band_gap": 0.0751000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0767263,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.733000Z",
"spacegroup": 205
},
{
"id": "mp-1218227",
"created_at": "2022-09-04T14:43:00.438585Z",
"structure_string": "Sr4 La4 Cu4 Se12\n1.0\n4.295688 0.000000 0.000000\n0.000000 8.565725 0.000000\n0.000000 0.000000 16.613808\nSr La Cu Se\n4 4 4 12\ndirect\n0.250000 0.090681 0.215551 Sr\n0.250000 0.590681 0.284449 Sr\n0.750000 0.909319 0.784449 Sr\n0.750000 0.409319 0.715551 Sr\n0.250000 0.258367 0.959792 La\n0.250000 0.758367 0.540208 La\n0.750000 0.741633 0.040208 La\n0.750000 0.241633 0.459792 La\n0.250000 0.121976 0.634202 Cu\n0.250000 0.621976 0.865798 Cu\n0.750000 0.878024 0.365798 Cu\n0.750000 0.378024 0.134202 Cu\n0.250000 0.377247 0.563839 Se\n0.250000 0.877247 0.936161 Se\n0.750000 0.622753 0.436161 Se\n0.750000 0.122753 0.063839 Se\n0.250000 0.178121 0.781237 Se\n0.250000 0.678121 0.718763 Se\n0.750000 0.821879 0.218763 Se\n0.750000 0.321879 0.281237 Se\n0.250000 0.008348 0.403185 Se\n0.250000 0.508348 0.096815 Se\n0.750000 0.991652 0.596815 Se\n0.750000 0.491652 0.903185 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"La",
"Cu",
"Se"
],
"chemical_system": "Cu-La-Se-Sr",
"density": 5.725503229849695,
"density_atomic": 0.03925953908116621,
"volume": 611.3163975354312,
"volume_molar": 15.339305811893682,
"formula_full": "Sr4 La4 Cu4 Se12",
"formula_reduced": "SrLaCuSe3",
"formula_anonymous": "ABCD3",
"energy": -128.31746881,
"energy_per_atom": -5.346561200416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.65346881,
"band_gap": 1.4075999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010294,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.499000Z",
"spacegroup": 62
},
{
"id": "mp-554006",
"created_at": "2022-09-04T14:43:00.115090Z",
"structure_string": "Sr12 Ca12 Si12 O48\n1.0\n5.659595 0.000000 0.000000\n0.000000 9.470456 0.000000\n0.000000 0.000000 21.079638\nSr Ca Si O\n12 12 12 48\ndirect\n0.737569 0.421419 0.389850 Sr\n0.213159 0.575089 0.943644 Sr\n0.737569 0.078581 0.889850 Sr\n0.237569 0.578581 0.610150 Sr\n0.253172 0.924651 0.777904 Sr\n0.253172 0.575349 0.277904 Sr\n0.713159 0.075089 0.556356 Sr\n0.713159 0.424911 0.056356 Sr\n0.753172 0.424651 0.722096 Sr\n0.753172 0.075349 0.222096 Sr\n0.213159 0.924911 0.443644 Sr\n0.237569 0.921419 0.110150 Sr\n0.753174 0.795505 0.335153 Ca\n0.253174 0.295505 0.164847 Ca\n0.747272 0.702448 0.168429 Ca\n0.710382 0.799256 0.002782 Ca\n0.247272 0.202448 0.331571 Ca\n0.747272 0.797552 0.668429 Ca\n0.253174 0.204495 0.664847 Ca\n0.753174 0.704495 0.835153 Ca\n0.247272 0.297552 0.831571 Ca\n0.710382 0.700744 0.502782 Ca\n0.210382 0.299256 0.497218 Ca\n0.210382 0.200744 0.997218 Ca\n0.742077 0.413816 0.573535 Si\n0.244795 0.915850 0.258462 Si\n0.213292 0.584166 0.093690 Si\n0.242077 0.586184 0.426465 Si\n0.242077 0.913816 0.926465 Si\n0.744795 0.084150 0.741538 Si\n0.213292 0.915834 0.593690 Si\n0.713292 0.415834 0.906310 Si\n0.713292 0.084166 0.406310 Si\n0.244795 0.584150 0.758462 Si\n0.744795 0.415850 0.241538 Si\n0.742077 0.086184 0.073535 Si\n0.974660 0.167865 0.104334 O\n0.210819 0.436761 0.050814 O\n0.794083 0.934276 0.780466 O\n0.971591 0.308672 0.252583 O\n0.677655 0.050883 0.667936 O\n0.177655 0.949117 0.332064 O\n0.506367 0.342816 0.273246 O\n0.474660 0.667865 0.395666 O\n0.210819 0.063239 0.550814 O\n0.006367 0.657184 0.726754 O\n0.813291 0.449001 0.500284 O\n0.313291 0.949001 0.999716 O\n0.177655 0.550883 0.832064 O\n0.710819 0.936761 0.449186 O\n0.506179 0.186563 0.082713 O\n0.489264 0.184736 0.428844 O\n0.006179 0.813437 0.917287 O\n0.700921 0.563271 0.612888 O\n0.176863 0.956261 0.667901 O\n0.313291 0.550999 0.499716 O\n0.006179 0.686563 0.417287 O\n0.489264 0.315264 0.928844 O\n0.461415 0.669659 0.078783 O\n0.471591 0.691328 0.747417 O\n0.294083 0.065724 0.219534 O\n0.200921 0.436729 0.387112 O\n0.961415 0.330341 0.921217 O\n0.974660 0.332135 0.604334 O\n0.710819 0.563239 0.949186 O\n0.813291 0.050999 0.000284 O\n0.971591 0.191328 0.752583 O\n0.474660 0.832135 0.895666 O\n0.989264 0.815264 0.571156 O\n0.989264 0.684736 0.071156 O\n0.461415 0.830341 0.578783 O\n0.700921 0.936729 0.112888 O\n0.471591 0.808672 0.247417 O\n0.677655 0.449117 0.167936 O\n0.794083 0.565724 0.280466 O\n0.506179 0.313437 0.582713 O\n0.676863 0.456261 0.832099 O\n0.676863 0.043739 0.332099 O\n0.006367 0.842816 0.226754 O\n0.176863 0.543739 0.167901 O\n0.961415 0.169659 0.421217 O\n0.294083 0.434276 0.719534 O\n0.506367 0.157184 0.773246 O\n0.200921 0.063271 0.887112 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Sr",
"density": 3.8761564055926003,
"density_atomic": 0.07434639121937571,
"volume": 1129.8463667475016,
"volume_molar": 8.100111735390522,
"formula_full": "Sr12 Ca12 Si12 O48",
"formula_reduced": "SrCaSiO4",
"formula_anonymous": "ABCD4",
"energy": -635.15640073,
"energy_per_atom": -7.5613857229761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -602.18040073,
"band_gap": 4.5749,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.373000Z",
"spacegroup": 33
}
]
}