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{
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"results": [
{
"id": "mp-707838",
"created_at": "2022-09-04T14:40:16.072919Z",
"structure_string": "Ca3 Be2 P4 H10 O20\n1.0\n7.105837 0.000000 0.000000\n-0.814634 7.335360 0.000000\n-0.599492 -1.748719 7.573261\nCa Be P H O\n3 2 4 10 20\ndirect\n0.022725 0.290245 0.606443 Ca\n0.977275 0.709755 0.393557 Ca\n0.000000 0.000000 0.000000 Ca\n0.516338 0.268457 0.581779 Be\n0.483662 0.731543 0.418221 Be\n0.318054 0.958436 0.698020 P\n0.681946 0.041564 0.301980 P\n0.728320 0.644991 0.698261 P\n0.271680 0.355009 0.301739 P\n0.506726 0.848291 0.876393 H\n0.493274 0.151709 0.123607 H\n0.365721 0.487069 0.825185 H\n0.634279 0.512931 0.174815 H\n0.279277 0.363027 0.949548 H\n0.720723 0.636973 0.050452 H\n0.716761 0.186037 0.822241 H\n0.283239 0.813963 0.177759 H\n0.828715 0.353007 0.961588 H\n0.171285 0.646993 0.038412 H\n0.117561 0.014947 0.713710 O\n0.882439 0.985053 0.286290 O\n0.367798 0.867754 0.860128 O\n0.632202 0.132246 0.139872 O\n0.307131 0.805180 0.525244 O\n0.692869 0.194820 0.474756 O\n0.473855 0.124497 0.711722 O\n0.526145 0.875503 0.288278 O\n0.926548 0.586615 0.669108 O\n0.073452 0.413385 0.330892 O\n0.678557 0.737752 0.540516 O\n0.321443 0.262248 0.459484 O\n0.728735 0.790109 0.875712 O\n0.271265 0.209891 0.124288 O\n0.576500 0.478551 0.702009 O\n0.423500 0.521449 0.297991 O\n0.246303 0.449823 0.874306 O\n0.753697 0.550177 0.125694 O\n0.848892 0.241878 0.870696 O\n0.151108 0.758122 0.129304 O\n",
"nsites": 39,
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"elements": [
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"Be",
"P",
"H",
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"density": 2.4912262121729745,
"density_atomic": 0.09879728473233412,
"volume": 394.7476907453528,
"volume_molar": 6.095451688085805,
"formula_full": "Ca3 Be2 P4 H10 O20",
"formula_reduced": "Ca3Be2P4(HO2)10",
"formula_anonymous": "A2B3C4D10E20",
"energy": -262.73729773,
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"updated_at": "2021-11-28T01:34:53.818000Z",
"spacegroup": 2
},
{
"id": "mp-1043176",
"created_at": "2022-09-04T14:40:16.011670Z",
"structure_string": "Mg4 Ni4 Sb4 P8 O36\n1.0\n6.490832 0.000000 0.000000\n0.000000 7.314082 0.000000\n0.000000 0.000000 14.566983\nMg Ni Sb P O\n4 4 4 8 36\ndirect\n0.250000 0.444780 0.303602 Mg\n0.250000 0.055220 0.803602 Mg\n0.750000 0.555220 0.696398 Mg\n0.750000 0.944780 0.196398 Mg\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.250000 0.866359 0.381426 Sb\n0.750000 0.133641 0.618574 Sb\n0.750000 0.366359 0.118574 Sb\n0.250000 0.633641 0.881426 Sb\n0.750000 0.864322 0.418793 P\n0.250000 0.135678 0.581207 P\n0.250000 0.364322 0.081207 P\n0.750000 0.635678 0.918793 P\n0.250000 0.881041 0.187693 P\n0.750000 0.118959 0.812307 P\n0.750000 0.381041 0.312307 P\n0.250000 0.618959 0.687693 P\n0.546411 0.119207 0.868813 O\n0.046411 0.880793 0.131187 O\n0.453589 0.619207 0.631187 O\n0.953589 0.380793 0.368813 O\n0.453589 0.880793 0.131187 O\n0.953589 0.119207 0.868813 O\n0.546411 0.380793 0.368813 O\n0.046411 0.619207 0.631187 O\n0.750000 0.814510 0.974900 O\n0.250000 0.185490 0.025100 O\n0.250000 0.314510 0.525100 O\n0.750000 0.685490 0.474900 O\n0.250000 0.612812 0.430860 O\n0.750000 0.387188 0.569140 O\n0.750000 0.112812 0.069140 O\n0.250000 0.887188 0.930860 O\n0.250000 0.708348 0.253755 O\n0.750000 0.291652 0.746245 O\n0.750000 0.208348 0.246245 O\n0.250000 0.791652 0.753755 O\n0.931995 0.629975 0.848329 O\n0.431995 0.370025 0.151671 O\n0.068005 0.129975 0.651671 O\n0.568005 0.870025 0.348329 O\n0.068005 0.370025 0.151671 O\n0.568005 0.629975 0.848329 O\n0.931995 0.870025 0.348329 O\n0.431995 0.129975 0.651671 O\n0.250000 0.457132 0.757550 O\n0.750000 0.542868 0.242450 O\n0.750000 0.957132 0.742450 O\n0.250000 0.042868 0.257550 O\n0.250000 0.537547 0.023086 O\n0.750000 0.462453 0.976914 O\n0.750000 0.037547 0.476914 O\n0.250000 0.962453 0.523086 O\n",
"nsites": 56,
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"elements": [
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"Ni",
"Sb",
"P",
"O"
],
"chemical_system": "Mg-Ni-O-P-Sb",
"density": 3.9446142452469877,
"density_atomic": 0.08097635427361387,
"volume": 691.5599066213776,
"volume_molar": 7.436912681511414,
"formula_full": "Mg4 Ni4 Sb4 P8 O36",
"formula_reduced": "MgNiSbP2O9",
"formula_anonymous": "ABCD2E9",
"energy": -397.62347688,
"energy_per_atom": -7.10041923,
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"energy_uncorrected": -362.72747688,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.016000Z",
"spacegroup": 62
},
{
"id": "mp-1176673",
"created_at": "2022-09-04T14:40:15.999442Z",
"structure_string": "Na10 Ni4 P4 C4 O28\n1.0\n6.634990 0.000000 0.000000\n0.000000 8.937917 0.000000\n0.000000 0.215882 10.395765\nNa Ni P C O\n10 4 4 4 28\ndirect\n0.750000 0.913634 0.856122 Na\n0.993803 0.743361 0.616770 Na\n0.506197 0.743361 0.616770 Na\n0.986940 0.735226 0.133089 Na\n0.513060 0.735226 0.133089 Na\n0.493803 0.256639 0.383230 Na\n0.006197 0.256639 0.383230 Na\n0.486940 0.264774 0.866911 Na\n0.013060 0.264774 0.866911 Na\n0.250000 0.086366 0.143878 Na\n0.250000 0.645098 0.358101 Ni\n0.250000 0.651085 0.859808 Ni\n0.750000 0.354902 0.641899 Ni\n0.750000 0.348915 0.140192 Ni\n0.750000 0.576783 0.392902 P\n0.750000 0.583034 0.894343 P\n0.250000 0.423217 0.607098 P\n0.250000 0.416966 0.105657 P\n0.250000 0.927001 0.383703 C\n0.250000 0.931934 0.895947 C\n0.750000 0.072999 0.616297 C\n0.750000 0.068066 0.104053 C\n0.750000 0.930691 0.613656 O\n0.750000 0.926902 0.085239 O\n0.250000 0.859286 0.272562 O\n0.250000 0.874183 0.782963 O\n0.250000 0.838873 0.483995 O\n0.250000 0.837114 0.993914 O\n0.938278 0.670077 0.355751 O\n0.561722 0.670077 0.355751 O\n0.936431 0.680842 0.857190 O\n0.563569 0.680842 0.857190 O\n0.250000 0.576452 0.674361 O\n0.250000 0.567435 0.175755 O\n0.750000 0.549252 0.542670 O\n0.750000 0.550860 0.042986 O\n0.250000 0.450748 0.457330 O\n0.250000 0.449140 0.957014 O\n0.750000 0.423548 0.325639 O\n0.750000 0.432565 0.824245 O\n0.438278 0.329923 0.644249 O\n0.061722 0.329923 0.644249 O\n0.436431 0.319158 0.142810 O\n0.063569 0.319158 0.142810 O\n0.750000 0.161127 0.516005 O\n0.750000 0.162886 0.006086 O\n0.750000 0.140714 0.727438 O\n0.750000 0.125817 0.217037 O\n0.250000 0.069309 0.386344 O\n0.250000 0.073098 0.914761 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.921343241159375,
"density_atomic": 0.08110300778834367,
"volume": 616.4999469623385,
"volume_molar": 7.4252989182794735,
"formula_full": "Na10 Ni4 P4 C4 O28",
"formula_reduced": "Na5Ni2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -341.53375296,
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"energy_above_hull": null,
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"energy_uncorrected": -312.13375296,
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"updated_at": "2021-11-28T01:34:59.249000Z",
"spacegroup": 11
},
{
"id": "mp-1234531",
"created_at": "2022-09-04T14:40:16.243620Z",
"structure_string": "Eu2 Mg1 Ag2 W4 O16\n1.0\n0.465347 -0.317689 -7.346761\n-4.116948 -5.513723 3.070751\n-4.909700 6.367887 3.545408\nEu Mg Ag W O\n2 1 2 4 16\ndirect\n0.029714 0.723864 0.352911 Eu\n0.970286 0.276136 0.647089 Eu\n0.000000 0.500000 0.000000 Mg\n0.506921 0.660155 0.765680 Ag\n0.493079 0.339845 0.234320 Ag\n0.991662 0.226802 0.254605 W\n0.008338 0.773198 0.745395 W\n0.481754 0.843384 0.136580 W\n0.518246 0.156616 0.863420 W\n0.785862 0.373200 0.105266 O\n0.214138 0.626800 0.894734 O\n0.271098 0.891938 0.679083 O\n0.728902 0.108062 0.320917 O\n0.637194 0.700276 0.206905 O\n0.362806 0.299724 0.793095 O\n0.282923 0.764967 0.222220 O\n0.717077 0.235033 0.777780 O\n0.863619 0.673733 0.870002 O\n0.136381 0.326267 0.129998 O\n0.111019 0.064557 0.344210 O\n0.888981 0.935443 0.655790 O\n0.679457 0.991274 0.018887 O\n0.320543 0.008726 0.981113 O\n0.848236 0.549880 0.541558 O\n0.151764 0.450120 0.458442 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
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"Mg",
"Ag",
"W",
"O"
],
"chemical_system": "Ag-Eu-Mg-O-W",
"density": 6.826900796231881,
"density_atomic": 0.06694461564892226,
"volume": 373.44302835507386,
"volume_molar": 8.995705930379703,
"formula_full": "Eu2 Mg1 Ag2 W4 O16",
"formula_reduced": "Eu2MgAg2(WO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -215.40841377,
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"updated_at": "2021-11-28T01:34:52.907000Z",
"spacegroup": 2
},
{
"id": "mp-1043707",
"created_at": "2022-09-04T14:40:15.974654Z",
"structure_string": "Mg2 Ti2 Ag2 P6 O24\n1.0\n7.338680 -4.407108 0.000000\n7.338680 4.407108 0.000000\n4.692074 0.000000 7.159837\nMg Ti Ag P O\n2 2 2 6 24\ndirect\n0.995502 0.995502 0.995502 Mg\n0.495502 0.495502 0.495502 Mg\n0.145537 0.145537 0.145537 Ti\n0.645537 0.645537 0.645537 Ti\n0.351235 0.351235 0.351235 Ag\n0.851235 0.851235 0.851235 Ag\n0.444213 0.048157 0.756908 P\n0.756908 0.444213 0.048157 P\n0.048157 0.756908 0.444213 P\n0.944213 0.256908 0.548157 P\n0.256908 0.548157 0.944213 P\n0.548157 0.944213 0.256908 P\n0.531194 0.090966 0.320826 O\n0.090966 0.320826 0.531194 O\n0.251976 0.050434 0.915761 O\n0.320826 0.531194 0.090966 O\n0.590966 0.031194 0.820826 O\n0.427187 0.241334 0.602560 O\n0.915761 0.251976 0.050434 O\n0.602560 0.427187 0.241334 O\n0.006056 0.192005 0.378149 O\n0.241334 0.602560 0.427187 O\n0.927187 0.102560 0.741334 O\n0.192005 0.378149 0.006056 O\n0.820826 0.590966 0.031194 O\n0.050434 0.915761 0.251976 O\n0.751976 0.415761 0.550434 O\n0.031194 0.820826 0.590966 O\n0.415761 0.550434 0.751976 O\n0.102560 0.741334 0.927187 O\n0.550434 0.751976 0.415761 O\n0.378149 0.006056 0.192005 O\n0.692005 0.506056 0.878149 O\n0.741334 0.927187 0.102560 O\n0.878149 0.692005 0.506056 O\n0.506056 0.878149 0.692005 O\n",
"nsites": 36,
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],
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"volume": 463.13198482430073,
"volume_molar": 7.7473500085281195,
"formula_full": "Mg2 Ti2 Ag2 P6 O24",
"formula_reduced": "MgTiAg(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -266.87727499,
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"updated_at": "2021-11-28T01:34:55.424000Z",
"spacegroup": 161
},
{
"id": "mp-772543",
"created_at": "2022-09-04T14:40:15.923762Z",
"structure_string": "Li4 Ti3 Mn2 V3 O16\n1.0\n2.928094 5.100690 0.000000\n-2.928094 5.100690 0.000000\n0.000000 0.055596 9.776821\nLi Ti Mn V O\n4 3 2 3 16\ndirect\n0.328664 0.328664 0.894554 Li\n0.003420 0.003420 0.995473 Li\n0.001213 0.001213 0.498470 Li\n0.665810 0.665810 0.393299 Li\n0.661671 0.165139 0.218393 Ti\n0.165139 0.661671 0.218393 Ti\n0.831391 0.831391 0.720511 Ti\n0.329212 0.329212 0.495492 Mn\n0.667061 0.667061 0.992085 Mn\n0.169058 0.169058 0.207966 V\n0.345630 0.813587 0.711748 V\n0.813587 0.345630 0.711748 V\n0.676840 0.162607 0.604239 O\n0.482729 0.482729 0.330553 O\n0.337252 0.337252 0.103986 O\n0.000541 0.000541 0.314487 O\n0.999671 0.999671 0.811325 O\n0.162607 0.676840 0.604239 O\n0.481050 0.035425 0.330457 O\n0.035425 0.481050 0.330457 O\n0.843183 0.843183 0.104130 O\n0.155788 0.155788 0.609766 O\n0.958166 0.513302 0.831489 O\n0.513302 0.958166 0.831489 O\n0.667616 0.667616 0.601733 O\n0.847131 0.322320 0.104783 O\n0.512405 0.512405 0.830625 O\n0.322320 0.847131 0.104783 O\n",
"nsites": 28,
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"elements": [
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"Ti",
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],
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"density": 3.9236641252522193,
"density_atomic": 0.09587743954387085,
"volume": 292.0395051558295,
"volume_molar": 6.281082169746968,
"formula_full": "Li4 Ti3 Mn2 V3 O16",
"formula_reduced": "Li4Ti3Mn2V3O16",
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"energy": -231.76878151,
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"updated_at": "2021-11-28T01:34:54.792000Z",
"spacegroup": 8
},
{
"id": "mp-1517745",
"created_at": "2022-09-04T14:40:18.165242Z",
"structure_string": "Ba1 Sr1 La1 W1 O6\n1.0\n-0.000000 -4.346186 -4.346186\n4.346186 0.000000 -4.346186\n4.346186 -4.346186 -0.000000\nBa Sr La W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n-0.000000 -0.000000 0.000000 La\n0.500000 0.500000 0.500000 W\n0.729576 0.270424 0.270424 O\n0.270424 0.729576 0.729576 O\n0.729576 0.270424 0.729576 O\n0.270424 0.729576 0.270424 O\n0.729576 0.729576 0.270424 O\n0.270424 0.270424 0.729576 O\n",
"nsites": 10,
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"elements": [
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"O"
],
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"volume_molar": 9.8879400256835,
"formula_full": "Ba1 Sr1 La1 W1 O6",
"formula_reduced": "BaSrLaWO6",
"formula_anonymous": "ABCDE6",
"energy": -80.7143429,
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"updated_at": "2021-11-28T01:34:55.057000Z",
"spacegroup": 216
},
{
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{
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}