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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=53",
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"results": [
{
"id": "mp-1220060",
"created_at": "2022-09-04T14:39:08.676448Z",
"structure_string": "Pr3 Tm3 Mn23\n1.0\n-6.112481 0.000000 -6.112481\n6.112481 -6.112481 0.000000\n-6.116862 -6.116862 0.004380\nPr Tm Mn\n3 3 23\ndirect\n0.587022 0.293511 0.704925 Pr\n0.001564 0.708053 0.704925 Pr\n0.001564 0.293511 0.704925 Pr\n0.427015 0.713508 0.283340 Tm\n0.003153 0.289645 0.283340 Tm\n0.003153 0.713508 0.283340 Tm\n0.637540 0.318770 0.043689 Mn\n0.358161 0.321826 0.320013 Mn\n0.358161 0.036335 0.320013 Mn\n0.643652 0.321826 0.320013 Mn\n0.357318 0.678659 0.964023 Mn\n0.641635 0.680443 0.677923 Mn\n0.641635 0.961192 0.677923 Mn\n0.360885 0.680443 0.677923 Mn\n0.994774 0.997387 0.007840 Mn\n0.236561 0.118281 0.645158 Mn\n0.764193 0.117027 0.118780 Mn\n0.764193 0.647167 0.118780 Mn\n0.234053 0.117027 0.118780 Mn\n0.765196 0.882598 0.352205 Mn\n0.236540 0.880001 0.883459 Mn\n0.236540 0.356539 0.883459 Mn\n0.760002 0.880001 0.883459 Mn\n0.999896 0.999948 0.496293 Mn\n0.503759 0.503811 0.496293 Mn\n0.503759 0.999948 0.496293 Mn\n0.997832 0.498916 0.010962 Mn\n0.490122 0.991206 0.010962 Mn\n0.490122 0.498916 0.010962 Mn\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Pr",
"Tm",
"Mn"
],
"chemical_system": "Mn-Pr-Tm",
"density": 7.964499150231128,
"density_atomic": 0.06342329690527457,
"volume": 457.24523030256137,
"volume_molar": 9.495155650760834,
"formula_full": "Pr3 Tm3 Mn23",
"formula_reduced": "Pr3Tm3Mn23",
"formula_anonymous": "A3B3C23",
"energy": -233.89386603,
"energy_per_atom": -8.065305725172413,
"energy_above_hull": null,
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"energy_uncorrected": -233.89386603,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.159000Z",
"spacegroup": 160
},
{
"id": "mp-20974",
"created_at": "2022-09-04T14:39:08.686376Z",
"structure_string": "V4 O8\n1.0\n3.036143 0.000000 0.000000\n0.000000 4.813562 0.000000\n0.000000 0.000000 9.127743\nV O\n4 8\ndirect\n0.250000 0.425342 0.635849 V\n0.250000 0.074658 0.135849 V\n0.750000 0.574658 0.364151 V\n0.750000 0.925342 0.864151 V\n0.750000 0.289811 0.516512 O\n0.250000 0.789811 0.983488 O\n0.750000 0.210189 0.016512 O\n0.250000 0.710189 0.483488 O\n0.750000 0.878639 0.238064 O\n0.750000 0.621361 0.738064 O\n0.250000 0.121361 0.761936 O\n0.250000 0.378639 0.261936 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 4.129737947820389,
"density_atomic": 0.08995577505367987,
"volume": 133.398883983148,
"volume_molar": 6.6945571381118905,
"formula_full": "V4 O8",
"formula_reduced": "VO2",
"formula_anonymous": "AB2",
"energy": -105.01869489,
"energy_per_atom": -8.7515579075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.72269489,
"band_gap": 0.3927999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998122,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.504000Z",
"spacegroup": 62
},
{
"id": "mp-757520",
"created_at": "2022-09-04T14:39:08.686870Z",
"structure_string": "Li8 Co8 P8 O32\n1.0\n4.846832 0.000000 0.000000\n0.000000 7.585513 0.000000\n0.000000 0.848297 17.428712\nLi Co P O\n8 8 8 32\ndirect\n0.798006 0.125760 0.774766 Li\n0.701994 0.125760 0.274766 Li\n0.215271 0.352236 0.510521 Li\n0.284729 0.352236 0.010521 Li\n0.715271 0.647764 0.989479 Li\n0.784729 0.647764 0.489479 Li\n0.298006 0.874240 0.725234 Li\n0.201994 0.874240 0.225234 Li\n0.724897 0.026484 0.597317 Co\n0.775103 0.026484 0.097317 Co\n0.375053 0.507403 0.823536 Co\n0.124947 0.507403 0.323536 Co\n0.875053 0.492597 0.676464 Co\n0.624947 0.492597 0.176464 Co\n0.224897 0.973516 0.902683 Co\n0.275103 0.973516 0.402683 Co\n0.373553 0.255727 0.675125 P\n0.126447 0.255727 0.175125 P\n0.691936 0.228478 0.930687 P\n0.808064 0.228478 0.430687 P\n0.191936 0.771522 0.569313 P\n0.308064 0.771522 0.069313 P\n0.873553 0.744273 0.824875 P\n0.626447 0.744273 0.324875 P\n0.514691 0.078117 0.701056 O\n0.985309 0.078117 0.201056 O\n0.593102 0.172128 0.012598 O\n0.555441 0.116858 0.868773 O\n0.455927 0.285290 0.590966 O\n0.060217 0.254748 0.692586 O\n0.906898 0.172128 0.512598 O\n0.944559 0.116858 0.368774 O\n0.044073 0.285290 0.090966 O\n0.439783 0.254748 0.192586 O\n0.009461 0.216489 0.921684 O\n0.490539 0.216489 0.421684 O\n0.507496 0.408712 0.722400 O\n0.992504 0.408712 0.222400 O\n0.574105 0.422806 0.917832 O\n0.925895 0.422806 0.417832 O\n0.074105 0.577194 0.582168 O\n0.425895 0.577194 0.082168 O\n0.007496 0.591288 0.777600 O\n0.492504 0.591288 0.277600 O\n0.509461 0.783511 0.578316 O\n0.990539 0.783511 0.078316 O\n0.560217 0.745252 0.807414 O\n0.955927 0.714710 0.909034 O\n0.055441 0.883142 0.631227 O\n0.093102 0.827872 0.487402 O\n0.939783 0.745252 0.307414 O\n0.544073 0.714710 0.409034 O\n0.444559 0.883142 0.131227 O\n0.406898 0.827872 0.987402 O\n0.014691 0.921883 0.798944 O\n0.485309 0.921883 0.298944 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.3345707507890805,
"density_atomic": 0.08739363630454065,
"volume": 640.7789213033403,
"volume_molar": 6.890822964517281,
"formula_full": "Li8 Co8 P8 O32",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -403.84874581,
"energy_per_atom": -7.211584746607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.76074581,
"band_gap": 2.5252,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.999462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.014000Z",
"spacegroup": 14
},
{
"id": "mp-1178175",
"created_at": "2022-09-04T14:39:08.687828Z",
"structure_string": "Ho4 Pb4 O14\n1.0\n0.000000 5.376022 5.376022\n5.376022 0.000000 5.376022\n5.376022 5.376022 0.000000\nHo Pb O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Ho\n0.125000 0.625000 0.125000 Ho\n0.625000 0.125000 0.125000 Ho\n0.125000 0.125000 0.125000 Ho\n0.125000 0.625000 0.625000 Pb\n0.625000 0.625000 0.625000 Pb\n0.625000 0.125000 0.625000 Pb\n0.625000 0.625000 0.125000 Pb\n0.274431 0.725569 0.725569 O\n0.524431 0.975569 0.975569 O\n0.274431 0.725569 0.274431 O\n0.725569 0.274431 0.725569 O\n0.725569 0.725569 0.274431 O\n0.000000 0.000000 0.000000 O\n0.274431 0.274431 0.725569 O\n0.975569 0.524431 0.975569 O\n0.250000 0.250000 0.250000 O\n0.524431 0.524431 0.975569 O\n0.975569 0.975569 0.524431 O\n0.524431 0.975569 0.524431 O\n0.725569 0.274431 0.274431 O\n0.975569 0.524431 0.524431 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ho",
"Pb",
"O"
],
"chemical_system": "Ho-O-Pb",
"density": 9.151026994826358,
"density_atomic": 0.07079613900304607,
"volume": 310.7514097492439,
"volume_molar": 8.506312413083561,
"formula_full": "Ho4 Pb4 O14",
"formula_reduced": "Ho2Pb2O7",
"formula_anonymous": "A2B2C7",
"energy": -158.53241943999998,
"energy_per_atom": -7.206019065454544,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.91441944,
"band_gap": 1.1706000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.692000Z",
"spacegroup": 227
},
{
"id": "mp-1234328",
"created_at": "2022-09-04T14:39:08.699397Z",
"structure_string": "Mg1 Ti6 H4 O14\n1.0\n8.076465 2.124818 -1.685083\n-7.984915 1.704318 1.684527\n-0.017788 -0.011326 9.629063\nMg Ti H O\n1 6 4 14\ndirect\n0.741503 0.329789 0.020519 Mg\n0.797016 0.241800 0.774811 Ti\n0.261585 0.799717 0.241003 Ti\n0.842828 0.175869 0.490690 Ti\n0.214223 0.866006 0.520844 Ti\n0.879990 0.129146 0.186333 Ti\n0.179154 0.926043 0.799152 Ti\n0.684274 0.673100 0.128856 H\n0.035484 0.926399 0.226070 H\n0.052627 0.044772 0.948545 H\n0.007918 0.098282 0.779973 H\n0.831185 0.190302 0.963780 O\n0.215723 0.869084 0.036589 O\n0.878315 0.133558 0.684526 O\n0.176221 0.909113 0.319480 O\n0.906134 0.080348 0.391516 O\n0.145249 0.976219 0.600985 O\n0.928391 0.928719 0.147262 O\n0.096224 0.074382 0.850710 O\n0.699268 0.395140 0.819001 O\n0.356755 0.649776 0.180732 O\n0.743386 0.322445 0.542781 O\n0.312105 0.721665 0.450977 O\n0.778969 0.270046 0.233175 O\n0.270734 0.783385 0.738353 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"H",
"O"
],
"chemical_system": "H-Mg-O-Ti",
"density": 3.028762338883754,
"density_atomic": 0.08451625011263507,
"volume": 295.8011029439004,
"volume_molar": 7.125423515565675,
"formula_full": "Mg1 Ti6 H4 O14",
"formula_reduced": "MgTi6(H2O7)2",
"formula_anonymous": "AB4C6D14",
"energy": -201.61524035,
"energy_per_atom": -8.064609614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -191.99724035,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9988117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.283000Z",
"spacegroup": 1
},
{
"id": "mp-1031286",
"created_at": "2022-09-04T14:39:08.761044Z",
"structure_string": "K1 Rb1 Mg6 O7\n1.0\n8.022175 0.000000 0.000000\n0.000000 4.929044 0.000000\n0.000000 0.000000 4.929044\nK Rb Mg O\n1 1 6 7\ndirect\n0.021504 -0.000000 0.000000 K\n0.442246 -0.000000 0.000000 Rb\n0.001913 0.500000 0.500000 Mg\n0.508331 0.500000 0.500000 Mg\n0.253551 0.000000 0.500000 Mg\n0.750218 -0.000000 0.500000 Mg\n0.253551 0.500000 -0.000000 Mg\n0.750218 0.500000 0.000000 Mg\n0.738231 -0.000000 0.000000 O\n0.255349 0.500000 0.500000 O\n0.755118 0.500000 0.500000 O\n0.014696 0.000000 0.500000 O\n0.495189 0.000000 0.500000 O\n0.014696 0.500000 0.000000 O\n0.495189 0.500000 0.000000 O\n",
"nsites": 15,
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"elements": [
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"Rb",
"Mg",
"O"
],
"chemical_system": "K-Mg-O-Rb",
"density": 3.257918832264808,
"density_atomic": 0.07696153788561017,
"volume": 194.90255018415655,
"volume_molar": 7.824870611279698,
"formula_full": "K1 Rb1 Mg6 O7",
"formula_reduced": "KRbMg6O7",
"formula_anonymous": "ABC6D7",
"energy": -78.14436125,
"energy_per_atom": -5.209624083333334,
"energy_above_hull": null,
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"energy_uncorrected": -73.33536125,
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"updated_at": "2021-11-28T01:34:34.424000Z",
"spacegroup": 99
},
{
"id": "mp-1212992",
"created_at": "2022-09-04T14:39:09.339893Z",
"structure_string": "Eu4 Zn2 Pt2 O12\n1.0\n5.796622 0.000000 0.000000\n0.000000 5.534341 0.000000\n0.000000 5.514362 7.833377\nEu Zn Pt O\n4 2 2 12\ndirect\n0.062867 0.731283 0.752804 Eu\n0.937133 0.268717 0.247196 Eu\n0.562867 0.268717 0.747196 Eu\n0.437133 0.731283 0.252804 Eu\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.462848 0.856310 0.747165 O\n0.537152 0.143690 0.252835 O\n0.962848 0.143690 0.752835 O\n0.037152 0.856310 0.247165 O\n0.792895 0.756277 0.555653 O\n0.207105 0.243723 0.444347 O\n0.292895 0.243723 0.944347 O\n0.707105 0.756277 0.055653 O\n0.307908 0.651431 0.547934 O\n0.692092 0.348569 0.452066 O\n0.807908 0.348569 0.952066 O\n0.192092 0.651431 0.047934 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Eu",
"Zn",
"Pt",
"O"
],
"chemical_system": "Eu-O-Pt-Zn",
"density": 8.727858087282518,
"density_atomic": 0.07958662196526535,
"volume": 251.2985160838811,
"volume_molar": 7.566775183181281,
"formula_full": "Eu4 Zn2 Pt2 O12",
"formula_reduced": "Eu2ZnPtO6",
"formula_anonymous": "ABC2D6",
"energy": -160.87780223,
"energy_per_atom": -8.0438901115,
"energy_above_hull": null,
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"energy_uncorrected": -152.63380223,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:26.941000Z",
"spacegroup": 14
},
{
"id": "mp-1196049",
"created_at": "2022-09-04T14:39:09.342349Z",
"structure_string": "V12 H4 Pb8 Se6 O52\n1.0\n7.238899 0.000000 0.000000\n-0.562607 -7.373124 0.000000\n-2.995685 0.073212 -21.770505\nV H Pb Se O\n12 4 8 6 52\ndirect\n0.921410 0.701656 0.304617 V\n0.078590 0.298344 0.695383 V\n0.129668 0.697510 0.189911 V\n0.870332 0.302490 0.810089 V\n0.877815 0.322769 0.390931 V\n0.122185 0.677231 0.609069 V\n0.959227 0.328211 0.105578 V\n0.040773 0.671789 0.894422 V\n0.423102 0.637125 0.309541 V\n0.576898 0.362875 0.690459 V\n0.619661 0.640397 0.187501 V\n0.380339 0.359603 0.812499 V\n0.637012 0.186379 0.260710 H\n0.362988 0.813621 0.739290 H\n0.418845 0.132659 0.249941 H\n0.581155 0.867341 0.750059 H\n0.463661 0.117167 0.118662 Pb\n0.536339 0.882833 0.881338 Pb\n0.359280 0.114612 0.389188 Pb\n0.640720 0.885388 0.610812 Pb\n0.161549 0.165627 0.952042 Pb\n0.838451 0.834373 0.047958 Pb\n0.803088 0.823998 0.446740 Pb\n0.196912 0.176002 0.553260 Pb\n0.671145 0.315627 0.975438 Se\n0.328855 0.684373 0.024562 Se\n0.302890 0.672899 0.475750 Se\n0.697110 0.327101 0.524250 Se\n0.002033 0.182121 0.248875 Se\n0.997967 0.817879 0.751125 Se\n0.482441 0.799139 0.365506 O\n0.517559 0.200861 0.634494 O\n0.807760 0.138889 0.110703 O\n0.192240 0.861111 0.889297 O\n0.476866 0.248826 0.010396 O\n0.523134 0.751174 0.989604 O\n0.589607 0.796948 0.129131 O\n0.410393 0.203052 0.870869 O\n0.780027 0.117696 0.971803 O\n0.219973 0.882304 0.028197 O\n0.529074 0.745256 0.506815 O\n0.470926 0.254744 0.493185 O\n0.213875 0.560849 0.539151 O\n0.786125 0.439151 0.460849 O\n0.172439 0.911485 0.170921 O\n0.827561 0.088515 0.829079 O\n0.134145 0.251243 0.072778 O\n0.865855 0.748757 0.927222 O\n0.704844 0.153079 0.386529 O\n0.295156 0.846921 0.613471 O\n0.626135 0.438149 0.155526 O\n0.373865 0.561851 0.844474 O\n0.928209 0.913663 0.328269 O\n0.071791 0.086337 0.671731 O\n0.071022 0.239002 0.428281 O\n0.928978 0.760998 0.571719 O\n0.189844 0.870685 0.470284 O\n0.810156 0.129315 0.529716 O\n0.883506 0.705418 0.213623 O\n0.116494 0.294582 0.786377 O\n0.659810 0.641242 0.279803 O\n0.340190 0.358758 0.720197 O\n0.916045 0.323158 0.302221 O\n0.083955 0.676842 0.697779 O\n0.047955 0.350856 0.193732 O\n0.952045 0.649144 0.806268 O\n0.812890 0.436892 0.037454 O\n0.187110 0.563108 0.962546 O\n0.222729 0.154971 0.281329 O\n0.777271 0.845029 0.718671 O\n0.921930 0.585831 0.376009 O\n0.078070 0.414169 0.623991 O\n0.045822 0.597346 0.117673 O\n0.954178 0.402654 0.882327 O\n0.164913 0.682561 0.285080 O\n0.835087 0.317439 0.714920 O\n0.375056 0.626145 0.212384 O\n0.624944 0.373855 0.787616 O\n0.418888 0.441288 0.346495 O\n0.581112 0.558712 0.653505 O\n0.540500 0.105745 0.236657 O\n0.459500 0.894255 0.763343 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"V",
"H",
"Pb",
"Se",
"O"
],
"chemical_system": "H-O-Pb-Se-V",
"density": 5.114189348996087,
"density_atomic": 0.07057019118846637,
"volume": 1161.9636934383375,
"volume_molar": 8.533547463286778,
"formula_full": "V12 H4 Pb8 Se6 O52",
"formula_reduced": "V6H2Pb4Se3O26",
"formula_anonymous": "A2B3C4D6E26",
"energy": -586.40395389,
"energy_per_atom": -7.151267730365854,
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