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{
"id": "mp-1225740",
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"structure_string": "Er2 Mn3 Sb3 O14\n1.0\n3.660599 6.152876 0.000000\n-3.660599 6.152876 0.000000\n0.000000 4.053024 6.014920\nEr Mn Sb O\n2 3 3 14\ndirect\n0.500000 0.000000 0.500000 Er\n0.000000 0.500000 0.500000 Er\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.879410 0.879410 0.373915 O\n0.120590 0.120590 0.626085 O\n0.170405 0.170405 0.073505 O\n0.592066 0.592066 0.648064 O\n0.172282 0.572398 0.088991 O\n0.579209 0.169419 0.673201 O\n0.572398 0.172282 0.088991 O\n0.169419 0.579209 0.673201 O\n0.829595 0.829595 0.926495 O\n0.407934 0.407934 0.351936 O\n0.827718 0.427602 0.911009 O\n0.420791 0.830581 0.326799 O\n0.427602 0.827718 0.911009 O\n0.830581 0.420791 0.326799 O\n",
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{
"id": "mp-676877",
"created_at": "2022-09-04T14:39:10.745538Z",
"structure_string": "Nb1 Cl4 O2\n1.0\n4.528123 0.000000 0.000000\n-1.934074 6.171731 0.000000\n-1.821688 -2.367254 7.086698\nNb Cl O\n1 4 2\ndirect\n0.103889 0.286467 0.821653 Nb\n0.349982 0.306502 0.573448 Cl\n0.725724 0.364586 0.004439 Cl\n0.455835 0.808128 0.114184 Cl\n0.520939 0.708555 0.343501 Cl\n0.836729 0.311097 0.606113 O\n0.963302 0.997364 0.797561 O\n",
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{
"id": "mp-773136",
"created_at": "2022-09-04T14:39:09.050800Z",
"structure_string": "Li4 Cu8 P4 O16\n1.0\n5.568773 0.000000 0.000000\n0.120420 6.197368 0.000000\n0.213591 0.043484 10.314917\nLi Cu P O\n4 8 4 16\ndirect\n0.146773 0.000015 0.248249 Li\n0.156634 0.001989 0.751804 Li\n0.326784 0.251791 0.998784 Li\n0.675192 0.254184 0.757368 Li\n0.366440 0.264929 0.488448 Cu\n0.658868 0.278169 0.260714 Cu\n0.770442 0.511747 0.011213 Cu\n0.761951 0.496278 0.503355 Cu\n0.651703 0.719248 0.262493 Cu\n0.652874 0.717025 0.770606 Cu\n0.356417 0.737670 0.493579 Cu\n0.355646 0.740769 0.993426 Cu\n0.839282 0.012396 0.997320 P\n0.847386 0.999686 0.506589 P\n0.175902 0.491948 0.750284 P\n0.176485 0.499584 0.243075 P\n0.847198 0.006644 0.356194 O\n0.105764 0.996084 0.560466 O\n0.839970 0.004101 0.847043 O\n0.097466 0.017170 0.051342 O\n0.703119 0.197812 0.566155 O\n0.682127 0.212170 0.043434 O\n0.317647 0.293736 0.805153 O\n0.300347 0.284695 0.291394 O\n0.180507 0.497402 0.093474 O\n0.916794 0.501439 0.301007 O\n0.180151 0.491806 0.599516 O\n0.910550 0.487413 0.802518 O\n0.297121 0.710346 0.292107 O\n0.294637 0.708916 0.796455 O\n0.704241 0.799567 0.557497 O\n0.703586 0.813267 0.056345 O\n",
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{
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"created_at": "2022-09-04T14:39:09.052860Z",
"structure_string": "K1 Au1 O2\n1.0\n3.081632 0.000000 0.000000\n0.000000 3.774016 0.000000\n0.000000 0.000000 5.881210\nK Au O\n1 1 2\ndirect\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Au\n0.500000 0.000000 0.770507 O\n0.500000 0.000000 0.229493 O\n",
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"formula_full": "K1 Au1 O2",
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{
"id": "mp-1187224",
"created_at": "2022-09-04T14:39:09.056925Z",
"structure_string": "Sr1 Ce3\n1.0\n5.067023 0.000000 0.000000\n0.000000 5.067023 0.000000\n0.000000 0.000000 5.067023\nSr Ce\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n",
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"density": 6.483758418358687,
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{
"id": "mp-867985",
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"structure_string": "Sm1 Pb1 Au2\n1.0\n0.000000 3.615421 3.615421\n3.615421 0.000000 3.615421\n3.615421 3.615421 0.000000\nSm Pb Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Pb\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
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{
"id": "mp-1214263",
"created_at": "2022-09-04T14:39:09.063060Z",
"structure_string": "Ca12 Ti12 Cr8 O48\n1.0\n-6.311063 6.311063 6.311063\n6.311063 -6.311063 6.311063\n6.311063 6.311063 -6.311063\nCa Ti Cr O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.625000 0.875000 Ca\n0.750000 0.125000 0.375000 Ca\n0.125000 0.250000 0.375000 Ca\n0.375000 0.750000 0.125000 Ca\n0.250000 0.875000 0.625000 Ca\n0.875000 0.750000 0.625000 Ca\n0.625000 0.250000 0.875000 Ca\n0.375000 0.125000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.125000 0.375000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.250000 0.625000 0.375000 Ti\n0.750000 0.375000 0.625000 Ti\n0.750000 0.875000 0.125000 Ti\n0.375000 0.250000 0.625000 Ti\n0.625000 0.750000 0.375000 Ti\n0.250000 0.125000 0.875000 Ti\n0.125000 0.750000 0.875000 Ti\n0.875000 0.250000 0.125000 Ti\n0.625000 0.375000 0.250000 Ti\n0.375000 0.625000 0.750000 Ti\n0.875000 0.125000 0.750000 Ti\n0.125000 0.875000 0.250000 Ti\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.482276 0.381349 0.301011 O\n0.517724 0.618651 0.698989 O\n0.580338 0.181265 0.198989 O\n0.919662 0.118651 0.600927 O\n0.301011 0.482276 0.381349 O\n0.318735 0.919662 0.301011 O\n0.419662 0.818735 0.801011 O\n0.080338 0.881349 0.399073 O\n0.698989 0.517724 0.618651 O\n0.681265 0.080338 0.698989 O\n0.017724 0.318735 0.899073 O\n0.198989 0.580338 0.181265 O\n0.118651 0.017724 0.198989 O\n0.982276 0.681265 0.100927 O\n0.801011 0.419662 0.818735 O\n0.881349 0.982276 0.801011 O\n0.600927 0.919662 0.118651 O\n0.181265 0.482276 0.600927 O\n0.399073 0.080338 0.881349 O\n0.818735 0.517724 0.399073 O\n0.899073 0.017724 0.318735 O\n0.381349 0.580338 0.899073 O\n0.100927 0.982276 0.681265 O\n0.618651 0.419662 0.100927 O\n0.381349 0.301011 0.482276 O\n0.580338 0.899073 0.381349 O\n0.618651 0.698989 0.517724 O\n0.419662 0.100927 0.618651 O\n0.118651 0.600927 0.919662 O\n0.017724 0.198989 0.118651 O\n0.881349 0.399073 0.080338 O\n0.982276 0.801011 0.881349 O\n0.318735 0.899073 0.017724 O\n0.919662 0.301011 0.318735 O\n0.681265 0.100927 0.982276 O\n0.080338 0.698989 0.681265 O\n0.181265 0.198989 0.580338 O\n0.482276 0.600927 0.181265 O\n0.818735 0.801011 0.419662 O\n0.517724 0.399073 0.818735 O\n0.301011 0.318735 0.919662 O\n0.698989 0.681265 0.080338 O\n0.198989 0.118651 0.017724 O\n0.801011 0.881349 0.982276 O\n0.899073 0.381349 0.580338 O\n0.100927 0.618651 0.419662 O\n0.600927 0.181265 0.482276 O\n0.399073 0.818735 0.517724 O\n",
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"formula_full": "Ca12 Ti12 Cr8 O48",
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{
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"structure_string": "Tm8 Se12\n1.0\n0.000000 5.706757 12.121148\n4.077368 0.000000 12.121148\n4.077368 5.706757 0.000000\nTm Se\n8 12\ndirect\n0.333555 0.333555 0.166445 Tm\n0.166445 0.166445 0.333555 Tm\n0.916445 0.916445 0.083555 Tm\n0.083555 0.083555 0.916445 Tm\n0.997680 0.997680 0.502320 Tm\n0.502320 0.502320 0.997680 Tm\n0.252320 0.252320 0.747680 Tm\n0.747680 0.747680 0.252320 Tm\n0.007773 0.492227 0.492227 Se\n0.492227 0.007773 0.007773 Se\n0.242227 0.757773 0.757773 Se\n0.757773 0.242227 0.242227 Se\n0.663709 0.173921 0.841978 Se\n0.841978 0.320392 0.663709 Se\n0.320392 0.841978 0.173921 Se\n0.173921 0.663709 0.320392 Se\n0.586291 0.076079 0.408022 Se\n0.408022 0.929608 0.586291 Se\n0.929608 0.408022 0.076079 Se\n0.076079 0.586291 0.929608 Se\n",
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{
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"structure_string": "Sn1 H5 C1 I3 N2\n1.0\n4.365651 -4.567398 0.000000\n4.365651 4.567398 0.000000\n0.000000 0.000000 6.554927\nSn H C I N\n1 5 1 3 2\ndirect\n0.617903 0.382097 0.500000 Sn\n0.264865 0.735135 0.192304 H\n0.264865 0.735135 0.807696 H\n0.092051 0.907949 0.305973 H\n0.092051 0.907949 0.694027 H\n0.967066 0.032934 0.000000 H\n0.086734 0.913266 0.000000 C\n0.630827 0.871311 0.500000 I\n0.128689 0.369173 0.500000 I\n0.621330 0.378670 0.000000 I\n0.153410 0.846590 0.176835 N\n0.153410 0.846590 0.823165 N\n",
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{
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"created_at": "2022-09-04T14:39:09.102926Z",
"structure_string": "Na1 Cr5 Se8\n1.0\n1.846497 9.459627 0.000000\n-1.846497 9.459627 0.000000\n0.000000 2.347470 8.692831\nNa Cr Se\n1 5 8\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.342085 0.342085 0.978345 Cr\n0.657915 0.657915 0.021655 Cr\n0.295805 0.295805 0.335405 Cr\n0.704195 0.704195 0.664595 Cr\n0.574197 0.574197 0.841479 Se\n0.425803 0.425803 0.158521 Se\n0.084886 0.084886 0.177282 Se\n0.915114 0.915114 0.822718 Se\n0.169165 0.169165 0.509220 Se\n0.830835 0.830835 0.490780 Se\n0.239032 0.239032 0.842367 Se\n0.760968 0.760968 0.157633 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Cr",
"Se"
],
"chemical_system": "Cr-Na-Se",
"density": 5.001385300448002,
"density_atomic": 0.046101407515874646,
"volume": 303.6783637284656,
"volume_molar": 13.062813229566418,
"formula_full": "Na1 Cr5 Se8",
"formula_reduced": "NaCr5Se8",
"formula_anonymous": "AB5C8",
"energy": -89.63670911999999,
"energy_per_atom": -6.4026220799999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.86070912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0040397,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.492000Z",
"spacegroup": 12
},
{
"id": "mp-1246531",
"created_at": "2022-09-04T14:39:05.467382Z",
"structure_string": "Sr12 Y8 N16\n1.0\n6.358043 0.000000 0.000000\n0.000000 12.494639 0.000000\n0.000000 0.000000 10.233117\nSr Y N\n12 8 16\ndirect\n0.682605 0.172661 0.396168 Sr\n0.817395 0.827339 0.396168 Sr\n0.682605 0.327339 0.103832 Sr\n0.817395 0.672661 0.103832 Sr\n0.317395 0.827339 0.603832 Sr\n0.182605 0.172661 0.603832 Sr\n0.317395 0.672661 0.896168 Sr\n0.182605 0.327339 0.896168 Sr\n0.750000 0.500000 0.437741 Sr\n0.750000 -0.000000 0.062259 Sr\n0.250000 0.500000 0.562259 Sr\n0.250000 -0.000000 0.937741 Sr\n0.750000 0.500000 0.790358 Y\n0.750000 -0.000000 0.709642 Y\n0.250000 0.500000 0.209642 Y\n0.250000 -0.000000 0.290358 Y\n0.731525 0.250000 0.750000 Y\n0.768475 0.750000 0.750000 Y\n0.268475 0.750000 0.250000 Y\n0.231525 0.250000 0.250000 Y\n0.955795 0.384562 0.666598 N\n0.544205 0.615438 0.666598 N\n0.955795 0.115438 0.833402 N\n0.544205 0.884562 0.833402 N\n0.044205 0.615438 0.333402 N\n0.455795 0.384562 0.333402 N\n0.044205 0.884562 0.166598 N\n0.455795 0.115438 0.166598 N\n0.561347 0.363783 0.880682 N\n0.938653 0.636217 0.880682 N\n0.561347 0.136217 0.619318 N\n0.938653 0.863783 0.619318 N\n0.438653 0.636217 0.119318 N\n0.061347 0.363783 0.119318 N\n0.438653 0.863783 0.380682 N\n0.061347 0.136217 0.380682 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Y",
"N"
],
"chemical_system": "N-Sr-Y",
"density": 4.058325005707711,
"density_atomic": 0.044284055615994335,
"volume": 812.9336732879918,
"volume_molar": 13.598891691900386,
"formula_full": "Sr12 Y8 N16",
"formula_reduced": "Sr3Y2N4",
"formula_anonymous": "A2B3C4",
"energy": -240.88505087,
"energy_per_atom": -6.691251413055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.10905087,
"band_gap": 0.7248999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.003935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.434000Z",
"spacegroup": 52
}
]
}