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{
"id": "mp-849145",
"created_at": "2022-09-04T14:47:07.771196Z",
"structure_string": "Li3 V1 Fe3 O8\n1.0\n5.916750 0.000000 0.000000\n-2.932929 5.189148 0.000000\n-0.037188 -3.421758 4.919336\nLi V Fe O\n3 1 3 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.694459 0.455763 0.780360 O\n0.199420 0.443646 0.784647 O\n0.691931 0.960501 0.785399 O\n0.217426 0.978891 0.771222 O\n0.782574 0.021109 0.228778 O\n0.308069 0.039499 0.214601 O\n0.800580 0.556354 0.215353 O\n0.305541 0.544237 0.219640 O\n",
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"formula_full": "Li3 V1 Fe3 O8",
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{
"id": "mp-1193060",
"created_at": "2022-09-04T14:47:07.782530Z",
"structure_string": "Fe12 Mo12 C4\n1.0\n0.000000 5.532413 5.532413\n5.532413 0.000000 5.532413\n5.532413 5.532413 0.000000\nFe Mo C\n12 12 4\ndirect\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.625000 0.625000 0.125000 Fe\n0.625000 0.625000 0.625000 Fe\n0.730156 0.423281 0.423281 Fe\n0.423281 0.730156 0.423281 Fe\n0.423281 0.423281 0.730156 Fe\n0.423281 0.423281 0.423281 Fe\n0.519844 0.826719 0.826719 Fe\n0.826719 0.519844 0.826719 Fe\n0.826719 0.826719 0.519844 Fe\n0.826719 0.826719 0.826719 Fe\n0.796997 0.796997 0.203003 Mo\n0.203003 0.203003 0.796997 Mo\n0.796997 0.203003 0.796997 Mo\n0.203003 0.796997 0.203003 Mo\n0.203003 0.796997 0.796997 Mo\n0.796997 0.203003 0.203003 Mo\n0.453003 0.453003 0.046997 Mo\n0.046997 0.046997 0.453003 Mo\n0.453003 0.046997 0.453003 Mo\n0.046997 0.453003 0.046997 Mo\n0.046997 0.453003 0.453003 Mo\n0.453003 0.046997 0.046997 Mo\n0.625000 0.125000 0.125000 C\n0.125000 0.625000 0.125000 C\n0.125000 0.125000 0.625000 C\n0.125000 0.125000 0.125000 C\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Fe",
"Mo",
"C"
],
"chemical_system": "C-Fe-Mo",
"density": 9.166259539815258,
"density_atomic": 0.08267691370456902,
"volume": 338.66769749113917,
"volume_molar": 7.283944804131211,
"formula_full": "Fe12 Mo12 C4",
"formula_reduced": "Fe3Mo3C",
"formula_anonymous": "AB3C3",
"energy": -269.70322283,
"energy_per_atom": -9.632257958214286,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -269.70322283,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:55.209000Z",
"spacegroup": 227
},
{
"id": "mp-976824",
"created_at": "2022-09-04T14:47:07.795041Z",
"structure_string": "Mg1 Pb3\n1.0\n-2.409325 2.409325 5.081445\n2.409325 -2.409325 5.081445\n2.409325 2.409325 -5.081445\nMg Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Pb\n0.750000 0.250000 0.500000 Pb\n0.250000 0.750000 0.500000 Pb\n",
"nsites": 4,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Pb",
"density": 9.090332089882944,
"density_atomic": 0.03390174060850321,
"volume": 117.98804215370353,
"volume_molar": 17.763514946160406,
"formula_full": "Mg1 Pb3",
"formula_reduced": "MgPb3",
"formula_anonymous": "AB3",
"energy": -12.68521648,
"energy_per_atom": -3.17130412,
"energy_above_hull": null,
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"energy_uncorrected": -12.68521648,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.203000Z",
"spacegroup": 139
},
{
"id": "mp-23335",
"created_at": "2022-09-04T14:47:10.495191Z",
"structure_string": "Ti3 Bi4 O12\n1.0\n-1.919053 1.919053 16.620919\n1.919053 -1.919053 16.620919\n1.919053 1.919053 -16.620919\nTi Bi O\n3 4 12\ndirect\n0.500000 0.500000 0.000000 Ti\n0.372224 0.372224 0.000000 Ti\n0.627776 0.627776 0.000000 Ti\n0.788651 0.788651 0.000000 Bi\n0.211349 0.211349 0.000000 Bi\n0.933381 0.933381 0.000000 Bi\n0.066619 0.066619 0.000000 Bi\n0.559600 0.559600 0.000000 O\n0.384617 0.884617 0.500000 O\n0.115383 0.615383 0.500000 O\n0.615383 0.115383 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.681789 0.681789 0.000000 O\n0.440400 0.440400 0.000000 O\n0.750000 0.250000 0.500000 O\n0.318211 0.318211 0.000000 O\n0.884617 0.384617 0.500000 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ti",
"Bi",
"O"
],
"chemical_system": "Bi-O-Ti",
"density": 7.945260423456065,
"density_atomic": 0.0776005212195631,
"volume": 244.8437162714585,
"volume_molar": 7.760438545201186,
"formula_full": "Ti3 Bi4 O12",
"formula_reduced": "Ti3(BiO3)4",
"formula_anonymous": "A3B4C12",
"energy": -145.85824733,
"energy_per_atom": -7.676749859473685,
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"updated_at": "2021-11-28T01:37:53.139000Z",
"spacegroup": 139
},
{
"id": "mp-1094659",
"created_at": "2022-09-04T14:47:07.658254Z",
"structure_string": "Mg2 Ga4\n1.0\n1.557098 -7.347428 0.000000\n1.557098 7.347428 0.000000\n0.000000 0.000000 5.021647\nMg Ga\n2 4\ndirect\n0.440100 0.559900 0.250000 Mg\n0.559900 0.440100 0.750000 Mg\n0.113514 0.886486 0.250000 Ga\n0.773113 0.226887 0.250000 Ga\n0.226887 0.773113 0.750000 Ga\n0.886486 0.113514 0.750000 Ga\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg",
"density": 4.732990056118249,
"density_atomic": 0.05221842738696129,
"volume": 114.90196660917012,
"volume_molar": 11.532596942020705,
"formula_full": "Mg2 Ga4",
"formula_reduced": "MgGa2",
"formula_anonymous": "AB2",
"energy": -15.547972830000004,
"energy_per_atom": -2.5913288050000007,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -15.547972830000004,
"band_gap": 0.0,
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"total_magnetization": 5.26e-05,
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"updated_at": "2021-11-28T01:37:57.340000Z",
"spacegroup": 63
},
{
"id": "mp-1210730",
"created_at": "2022-09-04T14:47:07.661563Z",
"structure_string": "Na2 Mg1 As2\n1.0\n8.494939 0.000000 0.000000\n0.000000 8.494939 0.000000\n0.000000 0.000000 14.136120\nNa Mg As\n2 1 2\ndirect\n0.500000 0.500000 0.625174 Na\n0.500000 0.500000 0.374826 Na\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.177201 As\n0.500000 0.500000 0.822799 As\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Na",
"Mg",
"As"
],
"chemical_system": "As-Mg-Na",
"density": 0.3583217058109017,
"density_atomic": 0.004901389903467584,
"volume": 1020.1188027221938,
"volume_molar": 122.86598043831444,
"formula_full": "Na2 Mg1 As2",
"formula_reduced": "Na2MgAs2",
"formula_anonymous": "AB2C2",
"energy": -9.20714337,
"energy_per_atom": -1.841428674,
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"updated_at": "2021-11-28T01:37:53.435000Z",
"spacegroup": 123
},
{
"id": "mp-1648716",
"created_at": "2022-09-04T14:47:07.666877Z",
"structure_string": "Li12 Mn10 Sb2 O24\n1.0\n2.787512 4.764869 0.419119\n4.870537 -0.667717 -10.295508\n-7.842421 4.588610 -0.001699\nLi Mn Sb O\n12 10 2 24\ndirect\n0.399498 0.716053 0.855651 Li\n0.898752 0.716247 0.360216 Li\n0.101409 0.283727 0.644399 Li\n0.600716 0.283917 0.139372 Li\n0.603910 0.285099 0.813472 Li\n0.105676 0.286838 0.311007 Li\n0.895636 0.713719 0.023645 Li\n0.394986 0.714423 0.528956 Li\n0.606119 0.286684 0.475288 Li\n0.103382 0.285153 0.971822 Li\n0.895423 0.714280 0.685471 Li\n0.395091 0.713864 0.189557 Li\n0.750099 0.499888 0.750025 Mn\n0.749692 0.499661 0.415349 Mn\n0.250325 0.500314 0.918442 Mn\n0.499869 0.000270 0.167929 Mn\n0.999910 0.999740 0.666710 Mn\n0.249903 0.500088 0.249730 Mn\n0.750084 0.500508 0.081711 Mn\n0.250024 0.499500 0.583975 Mn\n0.999795 0.000384 0.332737 Mn\n0.500104 0.999839 0.833567 Mn\n0.499844 0.999963 0.505190 Sb\n0.999997 0.999981 0.995134 Sb\n0.396842 0.391413 0.697445 O\n0.896239 0.391750 0.193791 O\n0.103686 0.608173 0.805315 O\n0.603100 0.608550 0.303005 O\n0.341114 0.900594 0.934772 O\n0.840704 0.900429 0.466236 O\n0.158631 0.099346 0.565769 O\n0.659269 0.099511 0.033993 O\n0.880455 0.896549 0.775649 O\n0.370486 0.892553 0.298029 O\n0.629396 0.107720 0.406165 O\n0.119298 0.102815 0.878406 O\n0.870255 0.892724 0.094714 O\n0.380752 0.896715 0.621696 O\n0.619484 0.103084 0.724633 O\n0.129501 0.107852 0.202032 O\n0.591192 0.616188 0.986962 O\n0.094382 0.615708 0.488130 O\n0.906802 0.383897 0.870902 O\n0.408582 0.384187 0.372051 O\n0.594055 0.615874 0.627896 O\n0.091135 0.616083 0.128527 O\n0.907841 0.384263 0.511511 O\n0.406522 0.383889 0.013021 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"Sb",
"O"
],
"chemical_system": "Li-Mn-O-Sb",
"density": 3.9963138811154617,
"density_atomic": 0.0916684357923652,
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"volume_molar": 6.569481313764892,
"formula_full": "Li12 Mn10 Sb2 O24",
"formula_reduced": "Li6Mn5SbO12",
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"updated_at": "2021-11-28T01:37:59.151000Z",
"spacegroup": 15
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{
"id": "mp-1207601",
"created_at": "2022-09-04T14:47:07.864508Z",
"structure_string": "Y2 W2 Cl2 O8\n1.0\n4.952566 3.688086 -1.546501\n4.952566 -3.688086 -1.546501\n-0.013227 0.000000 -6.952293\nY W Cl O\n2 2 2 8\ndirect\n0.277902 0.277902 0.615963 Y\n0.722098 0.722098 0.384037 Y\n0.137238 0.137238 0.232389 W\n0.862762 0.862762 0.767611 W\n0.510706 0.510706 0.731617 Cl\n0.489294 0.489294 0.268383 Cl\n0.043987 0.043987 0.701885 O\n0.956013 0.956013 0.298115 O\n0.610151 0.990567 0.651302 O\n0.389849 0.009433 0.348698 O\n0.009433 0.389849 0.348698 O\n0.990567 0.610151 0.651302 O\n0.206408 0.206408 0.963802 O\n0.793592 0.793592 0.036198 O\n",
"nsites": 14,
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"elements": [
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"Cl",
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"volume": 254.12495099594588,
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"formula_full": "Y2 W2 Cl2 O8",
"formula_reduced": "YWClO4",
"formula_anonymous": "ABCD4",
"energy": -120.52520424,
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"updated_at": "2021-11-28T01:37:57.605000Z",
"spacegroup": 12
},
{
"id": "mp-1936",
"created_at": "2022-09-04T14:47:08.084334Z",
"structure_string": "Ta2 As2\n1.0\n-1.734807 1.734807 5.867445\n1.734807 -1.734807 5.867445\n1.734807 1.734807 -5.867445\nTa As\n2 2\ndirect\n0.499936 0.999936 0.500000 Ta\n0.749936 0.749936 0.000000 Ta\n0.917764 0.417764 0.500000 As\n0.167764 0.167764 0.000000 As\n",
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"volume": 70.63360142836204,
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"formula_full": "Ta2 As2",
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"energy": -35.17682402,
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"updated_at": "2021-11-28T01:37:51.406000Z",
"spacegroup": 109
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{
"id": "mp-983602",
"created_at": "2022-09-04T14:47:08.145602Z",
"structure_string": "Cd1 Ag2 Au1\n1.0\n0.000000 3.348189 3.348189\n3.348189 0.000000 3.348189\n3.348189 3.348189 0.000000\nCd Ag Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n0.500000 0.500000 0.500000 Au\n",
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"volume": 75.06887222551295,
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"formula_full": "Cd1 Ag2 Au1",
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{
"id": "mp-1215129",
"created_at": "2022-09-04T14:47:08.147148Z",
"structure_string": "Al2 Cu12 S2 Cl2 O38\n1.0\n3.934361 -6.814513 0.000000\n3.934361 6.814513 0.000000\n0.000000 0.000000 14.289698\nAl Cu S Cl O\n2 12 2 2 38\ndirect\n0.666667 0.333333 0.384099 Al\n0.333333 0.666667 0.884099 Al\n0.757765 0.800730 0.889951 Cu\n0.042965 0.242235 0.889951 Cu\n0.957035 0.199270 0.389951 Cu\n0.199270 0.957035 0.889951 Cu\n0.800730 0.757765 0.389951 Cu\n0.242235 0.042965 0.389951 Cu\n0.623473 0.090668 0.876882 Cu\n0.467194 0.376527 0.876882 Cu\n0.532806 0.909332 0.376882 Cu\n0.909332 0.532806 0.876882 Cu\n0.090668 0.623473 0.376882 Cu\n0.376527 0.467194 0.376882 Cu\n0.000000 0.000000 0.602081 S\n0.000000 0.000000 0.102081 S\n0.666667 0.333333 0.749376 Cl\n0.333333 0.666667 0.249376 Cl\n0.846841 0.294649 0.938357 O\n0.447807 0.153159 0.938357 O\n0.552193 0.705351 0.438357 O\n0.705351 0.552193 0.938357 O\n0.294649 0.846841 0.438357 O\n0.153159 0.447807 0.438357 O\n0.820814 0.037550 0.829889 O\n0.216736 0.179186 0.829889 O\n0.783264 0.962450 0.329889 O\n0.962450 0.783264 0.829889 O\n0.037550 0.820814 0.329889 O\n0.179186 0.216736 0.329889 O\n0.842074 0.036489 0.632723 O\n0.194415 0.157926 0.632723 O\n0.805585 0.963511 0.132723 O\n0.963511 0.805585 0.632723 O\n0.036489 0.842074 0.132723 O\n0.157926 0.194415 0.132723 O\n0.420158 0.634983 0.626256 O\n0.214825 0.579842 0.626256 O\n0.785175 0.365017 0.126256 O\n0.365017 0.785175 0.626256 O\n0.634983 0.420158 0.126256 O\n0.579842 0.214825 0.126256 O\n0.495787 0.597054 0.815068 O\n0.101267 0.504213 0.815068 O\n0.898733 0.402946 0.315068 O\n0.402946 0.898733 0.815068 O\n0.597054 0.495787 0.315068 O\n0.504213 0.101267 0.315068 O\n0.000000 0.000000 0.992918 O\n0.000000 0.000000 0.492918 O\n0.567369 0.831372 0.952149 O\n0.264003 0.432631 0.952149 O\n0.735997 0.168628 0.452149 O\n0.168628 0.735997 0.952149 O\n0.831372 0.567369 0.452149 O\n0.432631 0.264003 0.452149 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
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],
"chemical_system": "Al-Cl-Cu-O-S",
"density": 3.37971651815636,
"density_atomic": 0.07308461274645138,
"volume": 766.2351608029704,
"volume_molar": 8.239957131458434,
"formula_full": "Al2 Cu12 S2 Cl2 O38",
"formula_reduced": "AlCu6SClO19",
"formula_anonymous": "ABCD6E19",
"energy": -278.47705345,
"energy_per_atom": -4.972804525892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.24905345,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0047623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.949000Z",
"spacegroup": 159
},
{
"id": "mp-1016640",
"created_at": "2022-09-04T14:47:10.137281Z",
"structure_string": "Mg12 Bi2 Mo2\n1.0\n5.129538 0.000000 0.000000\n0.000000 6.197563 0.000000\n0.000000 0.000000 10.930138\nMg Bi Mo\n12 2 2\ndirect\n0.500000 0.248082 0.416696 Mg\n0.500000 0.751918 0.416696 Mg\n0.000000 0.766135 0.083498 Mg\n0.000000 0.233865 0.083498 Mg\n0.000000 0.000000 0.326732 Mg\n0.000000 0.500000 0.338394 Mg\n0.500000 0.748082 0.916696 Mg\n0.500000 0.251918 0.916696 Mg\n0.000000 0.266135 0.583498 Mg\n0.000000 0.733865 0.583498 Mg\n0.000000 0.500000 0.826732 Mg\n0.000000 0.000000 0.838394 Mg\n0.500000 0.500000 0.168506 Bi\n0.500000 0.000000 0.668506 Bi\n0.500000 0.000000 0.165976 Mo\n0.500000 0.500000 0.665976 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Bi",
"Mo"
],
"chemical_system": "Bi-Mg-Mo",
"density": 4.308145546105324,
"density_atomic": 0.046046342103619416,
"volume": 347.4760267383398,
"volume_molar": 13.078434648398787,
"formula_full": "Mg12 Bi2 Mo2",
"formula_reduced": "Mg6BiMo",
"formula_anonymous": "ABC6",
"energy": -45.4371896,
"energy_per_atom": -2.83982435,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -45.4371896,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.4385383,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.272000Z",
"spacegroup": 38
}
]
}