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{
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"results": [
{
"id": "mp-1238896",
"created_at": "2022-09-04T14:41:23.670788Z",
"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n7.190169 0.000000 0.000000\n0.000000 7.307955 0.000000\n0.000000 0.000000 10.645412\nTi Cr Ag S\n4 4 4 16\ndirect\n0.750000 0.004042 0.246200 Ti\n0.250000 0.995958 0.753800 Ti\n0.250000 0.495958 0.746200 Ti\n0.750000 0.504042 0.253800 Ti\n0.250000 0.250573 0.109961 Cr\n0.750000 0.749427 0.890039 Cr\n0.750000 0.249427 0.609961 Cr\n0.250000 0.750573 0.390039 Cr\n0.250000 0.240959 0.387240 Ag\n0.750000 0.759041 0.612760 Ag\n0.750000 0.259041 0.887240 Ag\n0.250000 0.740959 0.112760 Ag\n0.016359 0.247422 0.728478 S\n0.983641 0.752578 0.271522 S\n0.983641 0.252578 0.228478 S\n0.016359 0.747422 0.771522 S\n0.483641 0.747422 0.771522 S\n0.516359 0.252578 0.228478 S\n0.516359 0.752578 0.271522 S\n0.483641 0.247422 0.728478 S\n0.250000 0.522131 0.521648 S\n0.750000 0.477869 0.478352 S\n0.750000 0.977869 0.021648 S\n0.250000 0.022131 0.978352 S\n0.750000 0.029843 0.473033 S\n0.250000 0.970157 0.526967 S\n0.250000 0.470157 0.973033 S\n0.750000 0.529843 0.026967 S\n",
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"spacegroup": 62
},
{
"id": "mp-1225616",
"created_at": "2022-09-04T14:41:23.673893Z",
"structure_string": "Er1 Al1 Ni4\n1.0\n2.510319 -4.348001 0.000000\n2.510319 4.348001 0.000000\n0.000000 0.000000 3.846888\nEr Al Ni\n1 1 4\ndirect\n0.666667 0.333333 0.000000 Er\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.000000 Ni\n0.663007 0.831503 0.500000 Ni\n0.168497 0.831503 0.500000 Ni\n0.168497 0.336993 0.500000 Ni\n",
"nsites": 6,
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"elements": [
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"Al",
"Ni"
],
"chemical_system": "Al-Er-Ni",
"density": 8.48325684345885,
"density_atomic": 0.07144850796606897,
"volume": 83.97656117394938,
"volume_molar": 8.428644532171235,
"formula_full": "Er1 Al1 Ni4",
"formula_reduced": "ErAlNi4",
"formula_anonymous": "ABC4",
"energy": -34.24110626,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.936000Z",
"spacegroup": 187
},
{
"id": "mp-567441",
"created_at": "2022-09-04T14:41:23.681232Z",
"structure_string": "Hf2 I2 N2\n1.0\n12.092722 -1.855016 0.000000\n12.092722 1.855016 0.000000\n11.808164 0.000000 3.200356\nHf I N\n2 2 2\ndirect\n0.798382 0.798382 0.798382 Hf\n0.201618 0.201618 0.201618 Hf\n0.404107 0.404107 0.404107 I\n0.595893 0.595893 0.595893 I\n0.142556 0.142556 0.142556 N\n0.857444 0.857444 0.857444 N\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Hf",
"I",
"N"
],
"chemical_system": "Hf-I-N",
"density": 7.387807664148427,
"density_atomic": 0.04178796622130429,
"volume": 143.58200560000182,
"volume_molar": 14.411184138771988,
"formula_full": "Hf2 I2 N2",
"formula_reduced": "HfIN",
"formula_anonymous": "ABC",
"energy": -49.58769952,
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"is_stable": null,
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"energy_uncorrected": -48.10769952,
"band_gap": 0.9778000000000002,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.498000Z",
"spacegroup": 166
},
{
"id": "mp-1259056",
"created_at": "2022-09-04T14:41:23.687950Z",
"structure_string": "Mg8 Si12\n1.0\n17.132610 -5.186450 -1.381229\n0.714743 3.408660 0.574352\n0.028099 0.828831 6.037780\nMg Si\n8 12\ndirect\n0.203269 0.583081 0.137588 Mg\n0.804701 0.082947 0.736110 Mg\n0.055691 0.668863 0.817657 Mg\n0.946786 0.997297 0.063049 Mg\n0.700630 0.719415 0.351661 Mg\n0.295517 0.927153 0.539741 Mg\n0.546061 0.538503 0.564620 Mg\n0.449260 0.847222 0.865711 Mg\n0.051217 0.420577 0.310143 Si\n0.951582 0.242952 0.573845 Si\n0.141591 0.899394 0.447912 Si\n0.859637 0.774244 0.419600 Si\n0.681647 0.402402 0.968651 Si\n0.313279 0.242515 0.920743 Si\n0.549683 0.267455 0.114612 Si\n0.442235 0.087768 0.364466 Si\n0.656740 0.026741 0.700114 Si\n0.354629 0.612694 0.218511 Si\n0.180544 0.264782 0.751870 Si\n0.815191 0.393784 0.133416 Si\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.410873417832163,
"density_atomic": 0.0546361162585938,
"volume": 366.0582297859462,
"volume_molar": 11.022270930636962,
"formula_full": "Mg8 Si12",
"formula_reduced": "Mg2Si3",
"formula_anonymous": "A2B3",
"energy": -74.56212171,
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"updated_at": "2021-11-28T01:35:18.989000Z",
"spacegroup": 8
},
{
"id": "mp-1245845",
"created_at": "2022-09-04T14:41:23.689770Z",
"structure_string": "Ga4 W8 N12\n1.0\n7.496873 -0.865642 -0.040439\n-12.527654 6.490916 0.000000\n-0.385180 -0.743407 8.597279\nGa W N\n4 8 12\ndirect\n0.596757 0.287488 0.637042 Ga\n0.403243 0.690730 0.862958 Ga\n0.403243 0.712512 0.362958 Ga\n0.596757 0.309270 0.137042 Ga\n0.550470 0.043428 0.840165 W\n0.449530 0.492958 0.659835 W\n0.449530 0.956572 0.159835 W\n0.550470 0.507042 0.340165 W\n0.654985 0.974734 0.602136 W\n0.345015 0.319749 0.897864 W\n0.345015 0.025266 0.397864 W\n0.654985 0.680251 0.102136 W\n0.000000 0.671301 0.750000 N\n0.000000 0.328699 0.250000 N\n0.694684 0.148724 0.617117 N\n0.305316 0.454041 0.882883 N\n0.305316 0.851276 0.382883 N\n0.694684 0.545959 0.117117 N\n0.257530 0.971934 0.988469 N\n0.742470 0.714404 0.511531 N\n0.742470 0.028066 0.011531 N\n0.257530 0.285596 0.488469 N\n0.000000 0.050247 0.750000 N\n0.000000 0.949753 0.250000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ga",
"W",
"N"
],
"chemical_system": "Ga-N-W",
"density": 9.808831855100337,
"density_atomic": 0.07392655816083897,
"volume": 324.64652213057434,
"volume_molar": 8.146112722978225,
"formula_full": "Ga4 W8 N12",
"formula_reduced": "GaW2N3",
"formula_anonymous": "AB2C3",
"energy": -218.03155989,
"energy_per_atom": -9.084648328750001,
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"updated_at": "2021-11-28T01:35:20.652000Z",
"spacegroup": 15
},
{
"id": "mp-26555",
"created_at": "2022-09-04T14:41:23.693252Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n6.324982 0.000000 0.000000\n-2.959394 -8.900639 0.000000\n0.619331 4.236679 -9.778132\nLi Mn P O\n4 4 8 28\ndirect\n0.027392 0.196764 0.498083 Li\n0.375794 0.938293 0.405475 Li\n0.537534 0.496642 0.977323 Li\n0.927408 0.858309 0.525793 Li\n0.269417 0.899139 0.783349 Mn\n0.357934 0.510713 0.743592 Mn\n0.637364 0.480785 0.246324 Mn\n0.737850 0.089403 0.212948 Mn\n0.876437 0.553864 0.692896 P\n0.694747 0.188905 0.950304 P\n0.936559 0.802754 0.214923 P\n0.568805 0.297585 0.452094 P\n0.119502 0.435404 0.299037 P\n0.314718 0.796321 0.043538 P\n0.081370 0.182736 0.779583 P\n0.419126 0.700121 0.537798 P\n0.978193 0.099052 0.633533 O\n0.918422 0.263894 0.886618 O\n0.952344 0.506504 0.268143 O\n0.986879 0.729867 0.704346 O\n0.053682 0.873369 0.357060 O\n0.088234 0.715350 0.102018 O\n0.038695 0.470563 0.712164 O\n0.010905 0.262107 0.297500 O\n0.258414 0.879098 0.959554 O\n0.350797 0.848469 0.553934 O\n0.213490 0.537435 0.456979 O\n0.459084 0.923155 0.178543 O\n0.321343 0.455294 0.214296 O\n0.127835 0.064585 0.831378 O\n0.421492 0.696531 0.684676 O\n0.405304 0.657640 0.962726 O\n0.293362 0.333511 0.804178 O\n0.361821 0.308843 0.528787 O\n0.629880 0.685873 0.466084 O\n0.713663 0.660157 0.189455 O\n0.559691 0.304181 0.308954 O\n0.607025 0.331135 0.025149 O\n0.899760 0.932365 0.175556 O\n0.676552 0.533621 0.779468 O\n0.551098 0.053404 0.820002 O\n0.636373 0.143950 0.426437 O\n0.777272 0.455531 0.535243 O\n0.753470 0.115216 0.042617 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8454942352805923,
"density_atomic": 0.0799311939097903,
"volume": 550.4734490724366,
"volume_molar": 7.534155897629329,
"formula_full": "Li4 Mn4 P8 O28",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -338.1123779,
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"updated_at": "2021-11-28T01:35:18.749000Z",
"spacegroup": 1
},
{
"id": "mp-1042764",
"created_at": "2022-09-04T14:41:23.697875Z",
"structure_string": "Ca4 Cr4 As8 O28\n1.0\n9.191946 0.000000 0.000000\n0.000000 7.505937 0.000000\n0.000000 3.366409 8.968778\nCa Cr As O\n4 4 8 28\ndirect\n0.065381 0.748695 0.933191 Ca\n0.565381 0.251305 0.566809 Ca\n0.934619 0.251305 0.066809 Ca\n0.434619 0.748695 0.433191 Ca\n0.950258 0.216160 0.676433 Cr\n0.450258 0.783840 0.823567 Cr\n0.049742 0.783840 0.323567 Cr\n0.549742 0.216160 0.176433 Cr\n0.764275 0.578998 0.735140 As\n0.264275 0.421002 0.764860 As\n0.235725 0.421002 0.264860 As\n0.735725 0.578998 0.235140 As\n0.706044 0.976828 0.957300 As\n0.206044 0.023172 0.542700 As\n0.293956 0.023172 0.042700 As\n0.793956 0.976828 0.457300 As\n0.691331 0.145309 0.038498 O\n0.191331 0.854691 0.461502 O\n0.308669 0.854691 0.961502 O\n0.808669 0.145309 0.538498 O\n0.587452 0.651600 0.720728 O\n0.087452 0.348400 0.779272 O\n0.412548 0.348400 0.279272 O\n0.912548 0.651600 0.220728 O\n0.863085 0.565944 0.888829 O\n0.363085 0.434056 0.611171 O\n0.136915 0.434056 0.111171 O\n0.636915 0.565944 0.388829 O\n0.859606 0.751886 0.581580 O\n0.359606 0.248114 0.918420 O\n0.140394 0.248114 0.418420 O\n0.640394 0.751886 0.081580 O\n0.909008 0.002911 0.310987 O\n0.409008 0.997089 0.189013 O\n0.090992 0.997089 0.689013 O\n0.590992 0.002911 0.810987 O\n0.729391 0.373227 0.196908 O\n0.229391 0.626773 0.303092 O\n0.270609 0.626773 0.803092 O\n0.770609 0.373227 0.696908 O\n0.615845 0.982180 0.411720 O\n0.115845 0.017820 0.088280 O\n0.384155 0.017820 0.588280 O\n0.884155 0.982180 0.911720 O\n",
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"elements": [
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"formula_full": "Ca4 Cr4 As8 O28",
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{
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{
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}