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{
"id": "mp-23423",
"created_at": "2022-09-04T14:45:20.505973Z",
"structure_string": "Bi32 Mo16 O96\n1.0\n22.855297 0.000000 0.000000\n0.000000 5.655962 0.000000\n0.000000 0.162562 17.488469\nBi Mo O\n32 16 96\ndirect\n0.804973 0.980697 0.093379 Bi\n0.304973 0.519303 0.906621 Bi\n0.195027 0.019303 0.906621 Bi\n0.695027 0.480697 0.093379 Bi\n0.929941 0.998202 0.259857 Bi\n0.429941 0.501798 0.740143 Bi\n0.070059 0.001798 0.740143 Bi\n0.570059 0.498202 0.259857 Bi\n0.811458 0.558459 0.257038 Bi\n0.311458 0.941541 0.742962 Bi\n0.188542 0.441541 0.742962 Bi\n0.688542 0.058459 0.257038 Bi\n0.929909 0.495221 0.410259 Bi\n0.429909 0.004779 0.589741 Bi\n0.070091 0.504779 0.589741 Bi\n0.570091 0.995221 0.410259 Bi\n0.808453 0.064645 0.409586 Bi\n0.308453 0.435355 0.590414 Bi\n0.191547 0.935355 0.590414 Bi\n0.691547 0.564645 0.409586 Bi\n0.806132 0.474283 0.573209 Bi\n0.306132 0.025717 0.426791 Bi\n0.193868 0.525717 0.426791 Bi\n0.693868 0.974283 0.573209 Bi\n0.804708 0.000363 0.741930 Bi\n0.304708 0.499637 0.258070 Bi\n0.195292 0.999637 0.258070 Bi\n0.695292 0.500363 0.741930 Bi\n0.935664 0.999584 0.911119 Bi\n0.435664 0.500416 0.088881 Bi\n0.064336 0.000416 0.088881 Bi\n0.564336 0.499584 0.911119 Bi\n0.944102 0.506299 0.082479 Mo\n0.444102 0.993701 0.917521 Mo\n0.055898 0.493701 0.917521 Mo\n0.555898 0.006299 0.082479 Mo\n0.932505 0.002492 0.583225 Mo\n0.432505 0.497508 0.416775 Mo\n0.067495 0.997508 0.416775 Mo\n0.567495 0.502492 0.583225 Mo\n0.939038 0.492674 0.766919 Mo\n0.439038 0.007326 0.233081 Mo\n0.060962 0.507326 0.233081 Mo\n0.560962 0.992674 0.766919 Mo\n0.816787 0.484934 0.915700 Mo\n0.316787 0.015066 0.084300 Mo\n0.183213 0.515066 0.084300 Mo\n0.683213 0.984934 0.915700 Mo\n0.899438 0.692621 0.023505 O\n0.399438 0.807379 0.976495 O\n0.100562 0.307379 0.976495 O\n0.600562 0.192621 0.023505 O\n0.978145 0.267414 0.027836 O\n0.478145 0.232586 0.972164 O\n0.021855 0.732586 0.972164 O\n0.521855 0.767414 0.027836 O\n0.756006 0.248870 0.152911 O\n0.256006 0.251130 0.847089 O\n0.243994 0.751130 0.847089 O\n0.743994 0.748870 0.152911 O\n0.882170 0.254830 0.326115 O\n0.382170 0.245170 0.673885 O\n0.117830 0.745170 0.673885 O\n0.617830 0.754830 0.326115 O\n0.750166 0.265623 0.331573 O\n0.250166 0.234377 0.668427 O\n0.249834 0.734377 0.668427 O\n0.749834 0.765623 0.331573 O\n0.992140 0.875189 0.635989 O\n0.492140 0.624811 0.364011 O\n0.007860 0.124811 0.364011 O\n0.507860 0.375189 0.635989 O\n0.906937 0.802027 0.511428 O\n0.406937 0.697973 0.488572 O\n0.093063 0.197973 0.488572 O\n0.593063 0.302027 0.511428 O\n0.748792 0.227883 0.512351 O\n0.248792 0.272117 0.487649 O\n0.251208 0.772117 0.487649 O\n0.751208 0.727883 0.512351 O\n0.960309 0.257531 0.535615 O\n0.460309 0.242469 0.464385 O\n0.039691 0.742469 0.464385 O\n0.539691 0.757531 0.535615 O\n0.866930 0.089308 0.638356 O\n0.366930 0.410692 0.361644 O\n0.133070 0.910692 0.361644 O\n0.633070 0.589308 0.638356 O\n0.751725 0.746249 0.679206 O\n0.251725 0.753751 0.320794 O\n0.248275 0.253751 0.320794 O\n0.748275 0.246249 0.679206 O\n0.992857 0.374997 0.704795 O\n0.492857 0.125003 0.295205 O\n0.007143 0.625003 0.295205 O\n0.507143 0.874997 0.704795 O\n0.973665 0.740808 0.819368 O\n0.473665 0.759192 0.180632 O\n0.026335 0.259192 0.180632 O\n0.526335 0.240808 0.819368 O\n0.899936 0.236479 0.812642 O\n0.399936 0.263521 0.187358 O\n0.100064 0.763521 0.187358 O\n0.600064 0.736479 0.812642 O\n0.771432 0.372850 0.839272 O\n0.271432 0.127150 0.160728 O\n0.228568 0.627150 0.160728 O\n0.728568 0.872850 0.839272 O\n0.860869 0.720475 0.872468 O\n0.360869 0.779525 0.127532 O\n0.139131 0.279525 0.127532 O\n0.639131 0.220475 0.872468 O\n0.992433 0.713902 0.133202 O\n0.492433 0.786098 0.866798 O\n0.007567 0.286098 0.866798 O\n0.507567 0.213902 0.133202 O\n0.851687 0.891990 0.197467 O\n0.351687 0.608010 0.802533 O\n0.148313 0.108010 0.802533 O\n0.648313 0.391990 0.197467 O\n0.896410 0.370263 0.150248 O\n0.396410 0.129737 0.849752 O\n0.103590 0.629737 0.849752 O\n0.603590 0.870264 0.150248 O\n0.883159 0.752812 0.336939 O\n0.383159 0.747188 0.663061 O\n0.116841 0.247188 0.663061 O\n0.616841 0.252812 0.336939 O\n0.846974 0.397584 0.460255 O\n0.346974 0.102416 0.539745 O\n0.153026 0.602416 0.539745 O\n0.653026 0.897584 0.460255 O\n0.884788 0.621056 0.707899 O\n0.384788 0.878944 0.292101 O\n0.115212 0.378944 0.292101 O\n0.615212 0.121056 0.707899 O\n0.772751 0.610799 0.988727 O\n0.272751 0.889201 0.011273 O\n0.227249 0.389201 0.011273 O\n0.727249 0.110799 0.988727 O\n0.856725 0.240448 0.959183 O\n0.356725 0.259552 0.040817 O\n0.143275 0.759552 0.040817 O\n0.643275 0.740448 0.959183 O\n",
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"elements": [
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"Mo",
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"chemical_system": "Bi-Mo-O",
"density": 7.167712478189242,
"density_atomic": 0.06369676092496053,
"volume": 2260.7115010077605,
"volume_molar": 9.454390886680288,
"formula_full": "Bi32 Mo16 O96",
"formula_reduced": "Bi2MoO6",
"formula_anonymous": "AB2C6",
"energy": -1039.88217403,
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"updated_at": "2021-11-28T01:37:01.776000Z",
"spacegroup": 14
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{
"id": "mp-1193815",
"created_at": "2022-09-04T14:45:18.810871Z",
"structure_string": "Ho8 Pb4 S16\n1.0\n3.981692 0.000000 0.000000\n0.000000 12.022520 0.000000\n0.000000 0.000000 14.345387\nHo Pb S\n8 4 16\ndirect\n0.250000 0.433119 0.389295 Ho\n0.250000 0.933119 0.110705 Ho\n0.750000 0.566881 0.610705 Ho\n0.750000 0.066881 0.889295 Ho\n0.250000 0.418944 0.899552 Ho\n0.250000 0.918945 0.600448 Ho\n0.750000 0.581055 0.100448 Ho\n0.750000 0.081056 0.399552 Ho\n0.250000 0.758911 0.337157 Pb\n0.250000 0.258911 0.162843 Pb\n0.750000 0.241089 0.662843 Pb\n0.750000 0.741089 0.837157 Pb\n0.250000 0.207312 0.827452 S\n0.250000 0.707312 0.672548 S\n0.750000 0.792688 0.172548 S\n0.750000 0.292688 0.327452 S\n0.250000 0.129511 0.526804 S\n0.250000 0.629511 0.973196 S\n0.750000 0.870489 0.473196 S\n0.750000 0.370489 0.026804 S\n0.250000 0.023330 0.284505 S\n0.250000 0.523330 0.215495 S\n0.750000 0.976670 0.715495 S\n0.750000 0.476670 0.784505 S\n0.250000 0.414373 0.577443 S\n0.250000 0.914373 0.922557 S\n0.750000 0.585627 0.422557 S\n0.750000 0.085627 0.077443 S\n",
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"elements": [
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"density": 6.4352384796893185,
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"volume": 686.7132697706343,
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"formula_full": "Ho8 Pb4 S16",
"formula_reduced": "Ho2PbS4",
"formula_anonymous": "AB2C4",
"energy": -171.30639576000002,
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"updated_at": "2021-11-28T01:37:06.878000Z",
"spacegroup": 62
},
{
"id": "mp-1080529",
"created_at": "2022-09-04T14:45:18.843693Z",
"structure_string": "Sr2 Ti2 S6\n1.0\n3.311194 -5.735156 0.000000\n3.311194 5.735156 0.000000\n0.000000 0.000000 5.812368\nSr Ti S\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.250000 Sr\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.169667 0.830333 0.250000 S\n0.169667 0.339333 0.250000 S\n0.660667 0.830333 0.250000 S\n0.830333 0.169667 0.750000 S\n0.830333 0.660667 0.750000 S\n0.339333 0.169667 0.750000 S\n",
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"elements": [
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],
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"density": 3.48544654112479,
"density_atomic": 0.045298835665615496,
"volume": 220.75622591753705,
"volume_molar": 13.294250661217683,
"formula_full": "Sr2 Ti2 S6",
"formula_reduced": "SrTiS3",
"formula_anonymous": "ABC3",
"energy": -62.39343795,
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"spacegroup": 194
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{
"id": "mp-1206970",
"created_at": "2022-09-04T14:45:18.857726Z",
"structure_string": "K1 Pa1 O3\n1.0\n4.386751 0.000000 0.000000\n0.000000 4.386751 0.000000\n0.000000 0.000000 4.386751\nK Pa O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Pa\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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"density": 6.257891380087721,
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"volume": 84.41681282953674,
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"formula_full": "K1 Pa1 O3",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:37:00.228000Z",
"spacegroup": 221
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{
"id": "mp-1210869",
"created_at": "2022-09-04T14:45:18.884645Z",
"structure_string": "Li2 Ga2 P2 O8 F2\n1.0\n5.167416 0.000000 0.000000\n-0.771488 5.231151 0.000000\n-2.333391 -2.501088 6.398598\nLi Ga P O F\n2 2 2 8 2\ndirect\n0.282469 0.128538 0.717385 Li\n0.717531 0.871462 0.282615 Li\n0.000000 0.500000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.322357 0.148631 0.261320 P\n0.677643 0.851369 0.738680 P\n0.632949 0.260826 0.423518 O\n0.367051 0.739174 0.576482 O\n0.304532 0.841376 0.153735 O\n0.695468 0.158624 0.846265 O\n0.263003 0.296077 0.104943 O\n0.736997 0.703923 0.895057 O\n0.113186 0.167760 0.378130 O\n0.886814 0.832240 0.621870 O\n0.130800 0.438972 0.766703 F\n0.869200 0.561028 0.233297 F\n",
"nsites": 16,
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"elements": [
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"formula_full": "Li2 Ga2 P2 O8 F2",
"formula_reduced": "LiGaPO4F",
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{
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"structure_string": "Zr12 Sn12\n1.0\n5.350371 0.000000 0.000000\n0.000000 6.719731 0.000000\n0.000000 0.000000 15.691529\nZr Sn\n12 12\ndirect\n0.250000 0.877050 0.848039 Zr\n0.250000 0.371692 0.840984 Zr\n0.750000 0.624675 0.826665 Zr\n0.250000 0.624675 0.673335 Zr\n0.750000 0.877050 0.651961 Zr\n0.750000 0.371692 0.659016 Zr\n0.250000 0.628308 0.340984 Zr\n0.250000 0.122950 0.348039 Zr\n0.750000 0.375325 0.326665 Zr\n0.250000 0.375325 0.173335 Zr\n0.750000 0.628308 0.159016 Zr\n0.750000 0.122950 0.151961 Zr\n0.750000 0.869650 0.989552 Sn\n0.750000 0.376702 0.989962 Sn\n0.750000 0.115650 0.814696 Sn\n0.250000 0.115650 0.685304 Sn\n0.250000 0.869650 0.510448 Sn\n0.250000 0.376702 0.510038 Sn\n0.750000 0.623298 0.489962 Sn\n0.750000 0.130350 0.489552 Sn\n0.750000 0.884350 0.314696 Sn\n0.250000 0.884350 0.185304 Sn\n0.250000 0.623298 0.010038 Sn\n0.250000 0.130350 0.010448 Sn\n",
"nsites": 24,
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"density": 7.415015701269237,
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"formula_full": "Zr12 Sn12",
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"spacegroup": 57
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{
"id": "mp-1192447",
"created_at": "2022-09-04T14:45:19.013163Z",
"structure_string": "Nd6 Mg23 C1\n1.0\n0.000000 7.181582 7.181582\n7.181582 0.000000 7.181582\n7.181582 7.181582 0.000000\nNd Mg C\n6 23 1\ndirect\n0.816482 0.816482 0.183518 Nd\n0.183518 0.816482 0.183518 Nd\n0.816482 0.183518 0.183518 Nd\n0.183518 0.183518 0.816482 Nd\n0.816482 0.183518 0.816482 Nd\n0.183518 0.816482 0.816482 Nd\n0.828683 0.828683 0.513950 Mg\n0.828683 0.513950 0.828683 Mg\n0.513950 0.828683 0.828683 Mg\n0.828683 0.828683 0.828683 Mg\n0.171317 0.171317 0.486050 Mg\n0.171317 0.486050 0.171317 Mg\n0.486050 0.171317 0.171317 Mg\n0.171317 0.171317 0.171317 Mg\n0.620202 0.620202 0.139393 Mg\n0.620202 0.139393 0.620202 Mg\n0.139393 0.620202 0.620202 Mg\n0.620202 0.620202 0.620202 Mg\n0.379798 0.379798 0.860607 Mg\n0.379798 0.860607 0.379798 Mg\n0.860607 0.379798 0.379798 Mg\n0.379798 0.379798 0.379798 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 C\n",
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"volume": 740.7819072060685,
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"formula_full": "Nd6 Mg23 C1",
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"energy": -77.53842153,
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"spacegroup": 225
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{
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