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{
"id": "mp-1026564",
"created_at": "2022-09-04T14:45:55.133443Z",
"structure_string": "Cs1 Mg14 Ga1\n1.0\n6.525650 0.000000 -0.000000\n-3.262825 5.651378 0.000000\n0.000000 0.000000 10.812219\nCs Mg Ga\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Cs\n0.172264 0.836131 0.125000 Mg\n0.160936 0.830467 0.625000 Mg\n0.663869 0.327736 0.125000 Mg\n0.669533 0.339064 0.625000 Mg\n0.663869 0.836131 0.125000 Mg\n0.669533 0.830467 0.625000 Mg\n0.337539 0.162461 0.395333 Mg\n0.337539 0.162461 0.854667 Mg\n0.337539 0.675079 0.395333 Mg\n0.337539 0.675079 0.854667 Mg\n0.824921 0.162461 0.395333 Mg\n0.824921 0.162461 0.854667 Mg\n0.833333 0.666667 0.369783 Mg\n0.833333 0.666667 0.880217 Mg\n0.166667 0.333333 0.625000 Ga\n",
"nsites": 16,
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"volume": 398.74290379405966,
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"formula_full": "Cs1 Mg14 Ga1",
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"spacegroup": 187
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{
"id": "mp-1103009",
"created_at": "2022-09-04T14:45:55.155087Z",
"structure_string": "Hg4 N4 Cl4\n1.0\n4.111539 0.000000 0.000000\n0.000000 7.859045 0.000000\n0.000000 0.000000 11.389771\nHg N Cl\n4 4 4\ndirect\n0.000000 0.250000 0.250000 Hg\n0.000000 0.250000 0.750000 Hg\n0.000000 0.750000 0.250000 Hg\n0.000000 0.750000 0.750000 Hg\n0.028668 0.000000 0.049163 N\n0.028668 0.000000 0.950837 N\n0.971332 0.500000 0.450837 N\n0.971332 0.500000 0.549163 N\n0.512710 0.000000 0.704390 Cl\n0.512710 0.000000 0.295610 Cl\n0.487290 0.500000 0.795610 Cl\n0.487290 0.500000 0.204390 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cl-Hg-N",
"density": 4.512801641246324,
"density_atomic": 0.032605590066618055,
"volume": 368.03505090636975,
"volume_molar": 18.469657343099367,
"formula_full": "Hg4 N4 Cl4",
"formula_reduced": "HgNCl",
"formula_anonymous": "ABC",
"energy": -46.78746293,
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"updated_at": "2021-11-28T01:37:10.282000Z",
"spacegroup": 59
},
{
"id": "mp-1182197",
"created_at": "2022-09-04T14:45:55.237054Z",
"structure_string": "Nd4 Mn4 O12\n1.0\n14.392943 0.000000 0.000000\n0.000000 14.078227 0.000000\n0.000000 0.736223 19.895749\nNd Mn O\n4 4 12\ndirect\n0.517957 0.444517 0.746592 Nd\n0.482043 0.555483 0.253408 Nd\n0.017957 0.055483 0.253408 Nd\n0.982043 0.944517 0.746592 Nd\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.038933 0.173863 0.210243 O\n0.725110 0.299288 0.044134 O\n0.461067 0.673863 0.210243 O\n0.356848 0.254213 0.517090 O\n0.961067 0.826137 0.789757 O\n0.143152 0.754213 0.517090 O\n0.774890 0.799288 0.044134 O\n0.274890 0.700712 0.955866 O\n0.643152 0.745787 0.482910 O\n0.538933 0.326137 0.789757 O\n0.225110 0.200712 0.955866 O\n0.856848 0.245787 0.482910 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nd",
"Mn",
"O"
],
"chemical_system": "Mn-Nd-O",
"density": 0.40725035426490375,
"density_atomic": 0.004961033198513596,
"volume": 4031.418295284199,
"volume_molar": 121.38884218320344,
"formula_full": "Nd4 Mn4 O12",
"formula_reduced": "NdMnO3",
"formula_anonymous": "ABC3",
"energy": -94.94466873,
"energy_per_atom": -4.7472334365,
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"energy_uncorrected": -80.02866873,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:13.663000Z",
"spacegroup": 14
},
{
"id": "mp-34489",
"created_at": "2022-09-04T14:45:55.237959Z",
"structure_string": "Li2 In2 Se4\n1.0\n-2.833063 2.833063 5.614757\n2.833063 -2.833063 5.614757\n2.833063 2.833063 -5.614757\nLi In Se\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Li\n0.500000 0.500000 0.000000 In\n0.250000 0.750000 0.500000 In\n0.010770 0.510770 0.500000 Se\n0.739230 0.739230 0.000000 Se\n0.489230 0.989230 0.500000 Se\n0.260770 0.260770 0.000000 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"In",
"Se"
],
"chemical_system": "In-Li-Se",
"density": 5.152707978837869,
"density_atomic": 0.04437992520634037,
"volume": 180.2616827947487,
"volume_molar": 13.569515342805587,
"formula_full": "Li2 In2 Se4",
"formula_reduced": "LiInSe2",
"formula_anonymous": "ABC2",
"energy": -31.23734497,
"energy_per_atom": -3.90466812125,
"energy_above_hull": null,
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"energy_uncorrected": -29.34934497,
"band_gap": 0.3941999999999996,
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"total_magnetization": 0.000209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.964000Z",
"spacegroup": 141
},
{
"id": "mp-1220374",
"created_at": "2022-09-04T14:45:55.261694Z",
"structure_string": "Nb2 V2 Cr2\n1.0\n-2.475605 2.523433 3.524467\n2.475605 -2.523433 3.524467\n2.475605 2.523433 -3.524467\nNb V Cr\n2 2 2\ndirect\n0.126180 0.876180 0.250000 Nb\n0.873820 0.123820 0.750000 Nb\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nb",
"V",
"Cr"
],
"chemical_system": "Cr-Nb-V",
"density": 7.385208319635164,
"density_atomic": 0.06812784961498775,
"volume": 88.0697106089201,
"volume_molar": 8.839469899656372,
"formula_full": "Nb2 V2 Cr2",
"formula_reduced": "NbVCr",
"formula_anonymous": "ABC",
"energy": -58.21141508,
"energy_per_atom": -9.701902513333334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -58.21141508,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.548000Z",
"spacegroup": 74
},
{
"id": "mp-1345324",
"created_at": "2022-09-04T14:45:55.271016Z",
"structure_string": "Li5 Mn3 V2 O10\n1.0\n5.212381 0.000000 0.000000\n-1.064212 5.152580 0.000000\n-1.480201 -2.774469 7.236739\nLi Mn V O\n5 3 2 10\ndirect\n0.202588 0.502859 0.400077 Li\n0.386149 0.508560 0.782098 Li\n0.500000 0.000000 0.500000 Li\n0.613851 0.491440 0.217902 Li\n0.797412 0.497141 0.599923 Li\n0.000000 0.500000 0.000000 Mn\n0.693498 0.991839 0.896515 Mn\n0.306502 0.008161 0.103485 Mn\n0.102473 0.016076 0.687347 V\n0.897527 0.983924 0.312653 V\n0.052013 0.236918 0.834813 O\n0.322915 0.750716 0.937925 O\n0.136560 0.785555 0.541462 O\n0.211058 0.252885 0.239027 O\n0.421031 0.228621 0.653590 O\n0.578969 0.771379 0.346410 O\n0.788942 0.747115 0.760973 O\n0.863440 0.214445 0.458538 O\n0.677085 0.249284 0.062075 O\n0.947987 0.763082 0.165187 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.9420238139411974,
"density_atomic": 0.10290256243706844,
"volume": 194.358619711062,
"volume_molar": 5.852274829096629,
"formula_full": "Li5 Mn3 V2 O10",
"formula_reduced": "Li5Mn3V2O10",
"formula_anonymous": "A2B3C5D10",
"energy": -112.34298429999998,
"energy_per_atom": -5.6171492149999995,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:13.389000Z",
"spacegroup": 2
},
{
"id": "mp-1029605",
"created_at": "2022-09-04T14:45:55.274287Z",
"structure_string": "Na8 Mn4 N8\n1.0\n6.066950 0.000000 0.000000\n0.000000 4.896337 0.000000\n0.000000 0.000000 10.605658\nNa Mn N\n8 4 8\ndirect\n0.576218 0.250000 0.818677 Na\n0.076218 0.250000 0.681323 Na\n0.423782 0.750000 0.181323 Na\n0.923782 0.750000 0.318677 Na\n0.180387 0.250000 0.036210 Na\n0.680387 0.250000 0.463790 Na\n0.819613 0.750000 0.963790 Na\n0.319613 0.750000 0.536210 Na\n0.727127 0.250000 0.169710 Mn\n0.227127 0.250000 0.330290 Mn\n0.272873 0.750000 0.830290 Mn\n0.772873 0.750000 0.669710 Mn\n0.457696 0.250000 0.231295 N\n0.957696 0.250000 0.268705 N\n0.542304 0.750000 0.768705 N\n0.042304 0.750000 0.731295 N\n0.764932 0.250000 0.018409 N\n0.264932 0.250000 0.481590 N\n0.235068 0.750000 0.981591 N\n0.735068 0.750000 0.518409 N\n",
"nsites": 20,
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"elements": [
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"Mn",
"N"
],
"chemical_system": "Mn-N-Na",
"density": 2.71823530616835,
"density_atomic": 0.06348200869260662,
"volume": 315.0498922749003,
"volume_molar": 9.48637398851143,
"formula_full": "Na8 Mn4 N8",
"formula_reduced": "Na2MnN2",
"formula_anonymous": "AB2C2",
"energy": -121.16442479,
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"total_magnetization": 9e-07,
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"updated_at": "2021-11-28T01:37:10.505000Z",
"spacegroup": 62
},
{
"id": "mp-975015",
"created_at": "2022-09-04T14:45:55.293943Z",
"structure_string": "Rb3 Ga1\n1.0\n-3.134327 3.134327 5.635995\n3.134327 -3.134327 5.635995\n3.134327 3.134327 -5.635995\nRb Ga\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
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"elements": [
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],
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"volume": 221.47218898847652,
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"formula_full": "Rb3 Ga1",
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"energy": -5.10801291,
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"updated_at": "2021-11-28T01:37:10.991000Z",
"spacegroup": 139
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{
"id": "mp-667310",
"created_at": "2022-09-04T14:45:55.313348Z",
"structure_string": "Al18 P18 O72\n1.0\n7.481178 -16.729308 0.000000\n7.481178 16.729308 0.000000\n0.000000 0.000000 8.570188\nAl P O\n18 18 72\ndirect\n0.074524 0.074524 0.051483 Al\n0.802488 0.965920 0.023578 Al\n0.965920 0.802488 0.023578 Al\n0.409799 0.775491 0.030035 Al\n0.224509 0.590201 0.530035 Al\n0.670856 0.123977 0.027032 Al\n0.362149 0.057761 0.031818 Al\n0.942239 0.637851 0.531818 Al\n0.123977 0.670856 0.027032 Al\n0.876023 0.329144 0.527032 Al\n0.057761 0.362149 0.031818 Al\n0.329144 0.876023 0.527032 Al\n0.775491 0.409799 0.030035 Al\n0.925476 0.925476 0.551483 Al\n0.637851 0.942239 0.531818 Al\n0.197512 0.034080 0.523578 Al\n0.034080 0.197512 0.523578 Al\n0.590201 0.224509 0.530035 Al\n0.577887 0.216995 0.912016 P\n0.620497 0.932013 0.903764 P\n0.124359 0.124359 0.418498 P\n0.002112 0.165986 0.890383 P\n0.379503 0.067987 0.403764 P\n0.422113 0.783005 0.412016 P\n0.317469 0.868451 0.909078 P\n0.165986 0.002112 0.890383 P\n0.067987 0.379503 0.403764 P\n0.131549 0.682531 0.409078 P\n0.868451 0.317469 0.909078 P\n0.783005 0.422113 0.412016 P\n0.875641 0.875641 0.918498 P\n0.834014 0.997888 0.390383 P\n0.682531 0.131549 0.409078 P\n0.216995 0.577887 0.912016 P\n0.997888 0.834014 0.390383 P\n0.932013 0.620497 0.903764 P\n0.169570 0.480467 0.432457 O\n0.676347 0.347594 0.470161 O\n0.922137 0.105588 0.429567 O\n0.694591 0.943998 0.012432 O\n0.971474 0.737479 0.431548 O\n0.985225 0.838799 0.216381 O\n0.214978 0.136918 0.452653 O\n0.894412 0.077863 0.929567 O\n0.161201 0.014775 0.716381 O\n0.519533 0.830430 0.932457 O\n0.347594 0.676347 0.470161 O\n0.652406 0.323653 0.970161 O\n0.480467 0.169570 0.432457 O\n0.882339 0.327776 0.730974 O\n0.095096 0.095096 0.248502 O\n0.117661 0.672224 0.230974 O\n0.635146 0.033609 0.487681 O\n0.014775 0.161201 0.716381 O\n0.830430 0.519533 0.932457 O\n0.904904 0.904904 0.748502 O\n0.629325 0.164586 0.466786 O\n0.077863 0.894412 0.929567 O\n0.072881 0.162011 0.978209 O\n0.830219 0.524060 0.474747 O\n0.791465 0.208045 0.953707 O\n0.028526 0.262521 0.931548 O\n0.651275 0.939851 0.733311 O\n0.672224 0.117661 0.230974 O\n0.348725 0.060149 0.233311 O\n0.162011 0.072881 0.978209 O\n0.784961 0.425326 0.232671 O\n0.370675 0.835414 0.966786 O\n0.939851 0.651275 0.733311 O\n0.425326 0.784961 0.232671 O\n0.737479 0.971474 0.431548 O\n0.011140 0.615906 0.940573 O\n0.327776 0.882339 0.730974 O\n0.041092 0.041092 0.525728 O\n0.305409 0.056002 0.512432 O\n0.105588 0.922137 0.429567 O\n0.323653 0.652406 0.970161 O\n0.033609 0.635146 0.487681 O\n0.524060 0.830219 0.474747 O\n0.164586 0.629325 0.466786 O\n0.863082 0.785022 0.952653 O\n0.159740 0.606714 0.971032 O\n0.056002 0.305409 0.512432 O\n0.835414 0.370675 0.966786 O\n0.364854 0.966391 0.987681 O\n0.574674 0.215039 0.732671 O\n0.837989 0.927119 0.478209 O\n0.958908 0.958908 0.025728 O\n0.785022 0.863082 0.952653 O\n0.215039 0.574674 0.732671 O\n0.615906 0.011140 0.940573 O\n0.136918 0.214978 0.452653 O\n0.606714 0.159740 0.971032 O\n0.262521 0.028526 0.931548 O\n0.988860 0.384094 0.440573 O\n0.966391 0.364854 0.987681 O\n0.791955 0.208535 0.453707 O\n0.838799 0.985225 0.216381 O\n0.169781 0.475940 0.974747 O\n0.475940 0.169781 0.974747 O\n0.384094 0.988860 0.440573 O\n0.393286 0.840260 0.471032 O\n0.927119 0.837989 0.478209 O\n0.208535 0.791955 0.453707 O\n0.208045 0.791465 0.953707 O\n0.943998 0.694591 0.012432 O\n0.840260 0.393286 0.471032 O\n0.060149 0.348725 0.233311 O\n",
"nsites": 108,
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"elements": [
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"P",
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],
"chemical_system": "Al-O-P",
"density": 1.699203630306027,
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"volume": 2145.202574991126,
"volume_molar": 11.961770245658347,
"formula_full": "Al18 P18 O72",
"formula_reduced": "AlPO4",
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"energy": -855.7709964300001,
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"spacegroup": 36
},
{
"id": "mp-1235405",
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"structure_string": "Li1 Sm4 H4 O8\n1.0\n5.324078 0.147139 0.000000\n0.315132 11.185052 0.000000\n0.000000 0.000000 3.621322\nLi Sm H O\n1 4 4 8\ndirect\n0.580908 0.994935 0.250000 Li\n0.090205 0.842999 0.250000 Sm\n0.397117 0.356358 0.250000 Sm\n0.613467 0.640294 0.750000 Sm\n0.902815 0.155279 0.750000 Sm\n0.155268 0.597484 0.250000 H\n0.317555 0.113433 0.250000 H\n0.627593 0.891293 0.750000 H\n0.864057 0.395103 0.750000 H\n0.173724 0.059454 0.250000 O\n0.154237 0.310482 0.750000 O\n0.384088 0.816875 0.750000 O\n0.338003 0.569249 0.250000 O\n0.678191 0.414254 0.750000 O\n0.626448 0.171574 0.250000 O\n0.865112 0.678309 0.250000 O\n0.781212 0.945006 0.750000 O\n",
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"formula_full": "Li1 Sm4 H4 O8",
"formula_reduced": "LiSm4(HO2)4",
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"updated_at": "2021-11-28T01:37:08.268000Z",
"spacegroup": 6
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{
"id": "mp-1112126",
"created_at": "2022-09-04T14:45:55.140623Z",
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"density_atomic": 0.024000491987543532,
"volume": 416.6581253913498,
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"formula_full": "Cs2 Rb1 La1 Cl6",
"formula_reduced": "Cs2RbLaCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.92851861,
"energy_per_atom": -4.392851861,
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"updated_at": "2021-11-28T01:37:13.289000Z",
"spacegroup": 225
},
{
"id": "mp-1028409",
"created_at": "2022-09-04T14:45:55.162045Z",
"structure_string": "Mo3 W1 Se8\n1.0\n1.661773 -2.878275 0.000000\n1.661773 2.878275 0.000000\n0.000000 0.000000 37.825315\nMo W Se\n3 1 8\ndirect\n0.000000 0.000000 0.093921 Mo\n0.333333 0.666667 0.281800 Mo\n0.333333 0.666667 0.657541 Mo\n0.000000 0.000000 0.469660 W\n0.000000 0.000000 0.326113 Se\n0.000000 0.000000 0.701841 Se\n0.333333 0.666667 0.049623 Se\n0.333333 0.666667 0.425138 Se\n0.333333 0.666667 0.138230 Se\n0.333333 0.666667 0.514177 Se\n0.000000 0.000000 0.237482 Se\n0.000000 0.000000 0.613223 Se\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Mo-Se-W",
"density": 5.063396390162059,
"density_atomic": 0.033163832503963625,
"volume": 361.83996522614814,
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"formula_full": "Mo3 W1 Se8",
"formula_reduced": "Mo3WSe8",
"formula_anonymous": "AB3C8",
"energy": -84.95720299,
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"updated_at": "2021-11-28T01:37:11.686000Z",
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}
]
}