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{
"id": "mp-683936",
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"structure_string": "Ba16 La4 Ge12 Sb4 Se52\n1.0\n12.692688 0.000000 0.000000\n0.000000 13.207479 0.000000\n0.000000 3.910047 16.145051\nBa La Ge Sb Se\n16 4 12 4 52\ndirect\n0.315844 0.155561 0.635835 Ba\n0.676846 0.454794 0.947718 Ba\n0.823154 0.954794 0.947718 Ba\n0.330505 0.228954 0.256730 Ba\n0.176846 0.045206 0.052282 Ba\n0.815844 0.344439 0.364165 Ba\n0.169495 0.728954 0.256730 Ba\n0.827042 0.647135 0.152044 Ba\n0.672958 0.147135 0.152044 Ba\n0.327042 0.852865 0.847956 Ba\n0.323154 0.545206 0.052282 Ba\n0.184156 0.655561 0.635835 Ba\n0.684156 0.844439 0.364165 Ba\n0.669495 0.771046 0.743270 Ba\n0.830505 0.271046 0.743270 Ba\n0.172958 0.352865 0.847956 Ba\n0.522005 0.452847 0.643372 La\n0.977995 0.952847 0.643372 La\n0.477995 0.547153 0.356628 La\n0.022005 0.047153 0.356628 La\n0.382879 0.923512 0.329945 Ge\n0.232741 0.938599 0.515012 Ge\n0.590286 0.421888 0.181059 Ge\n0.882879 0.576488 0.670055 Ge\n0.732741 0.561401 0.484988 Ge\n0.090286 0.078112 0.818941 Ge\n0.409714 0.578112 0.818941 Ge\n0.909714 0.921888 0.181059 Ge\n0.267259 0.438599 0.515012 Ge\n0.767259 0.061401 0.484988 Ge\n0.617121 0.076488 0.670055 Ge\n0.117121 0.423512 0.329945 Ge\n0.982086 0.635523 0.919229 Sb\n0.517914 0.135523 0.919229 Sb\n0.482086 0.864477 0.080771 Sb\n0.017914 0.364477 0.080771 Sb\n0.513811 0.049682 0.319543 Se\n0.491004 0.341447 0.090618 Se\n0.943729 0.836046 0.319944 Se\n0.054851 0.560468 0.083639 Se\n0.619776 0.154484 0.521147 Se\n0.056271 0.163954 0.680056 Se\n0.217844 0.984406 0.261894 Se\n0.784538 0.092604 0.336723 Se\n0.043251 0.899217 0.837643 Se\n0.554851 0.939532 0.916361 Se\n0.880224 0.654484 0.521147 Se\n0.443729 0.663954 0.680056 Se\n0.790212 0.692376 0.946481 Se\n0.715462 0.592604 0.336723 Se\n0.941947 0.715699 0.730746 Se\n0.290212 0.807624 0.053519 Se\n0.441947 0.784301 0.269254 Se\n0.282156 0.484406 0.261894 Se\n0.508996 0.658553 0.909382 Se\n0.986189 0.549682 0.319543 Se\n0.709788 0.192376 0.946481 Se\n0.013811 0.450318 0.680457 Se\n0.380224 0.845516 0.478853 Se\n0.227201 0.602640 0.850804 Se\n0.717844 0.515594 0.738106 Se\n0.209788 0.307624 0.053519 Se\n0.215462 0.907396 0.663277 Se\n0.431219 0.357449 0.496763 Se\n0.991004 0.158553 0.909382 Se\n0.068781 0.857449 0.496763 Se\n0.272799 0.102640 0.850804 Se\n0.556271 0.336046 0.319944 Se\n0.543251 0.600783 0.162357 Se\n0.445149 0.060468 0.083639 Se\n0.221695 0.116187 0.451571 Se\n0.782156 0.015594 0.738106 Se\n0.278305 0.616187 0.451571 Se\n0.956749 0.100783 0.162357 Se\n0.568781 0.642551 0.503237 Se\n0.284538 0.407396 0.663277 Se\n0.008996 0.841447 0.090618 Se\n0.721695 0.383813 0.548429 Se\n0.931219 0.142551 0.503237 Se\n0.945149 0.439532 0.916361 Se\n0.058053 0.284301 0.269254 Se\n0.486189 0.950318 0.680457 Se\n0.456749 0.399217 0.837643 Se\n0.778305 0.883813 0.548429 Se\n0.772799 0.397360 0.149196 Se\n0.558053 0.215699 0.730746 Se\n0.727201 0.897360 0.149196 Se\n0.119776 0.345516 0.478853 Se\n",
"nsites": 88,
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"elements": [
"Ba",
"La",
"Ge",
"Sb",
"Se"
],
"chemical_system": "Ba-Ge-La-Sb-Se",
"density": 5.041682958088773,
"density_atomic": 0.032513948787058426,
"volume": 2706.5306824567174,
"volume_molar": 18.52171447842411,
"formula_full": "Ba16 La4 Ge12 Sb4 Se52",
"formula_reduced": "Ba4LaGe3SbSe13",
"formula_anonymous": "ABC3D4E13",
"energy": -431.32316622,
"energy_per_atom": -4.901399616136364,
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"band_gap": 0.9686,
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"updated_at": "2021-11-28T01:37:30.901000Z",
"spacegroup": 14
},
{
"id": "mp-1182562",
"created_at": "2022-09-04T14:42:27.994273Z",
"structure_string": "Bi2 Pd3 S2\n1.0\n11.765509 12.044002 0.000000\n-11.765509 12.044002 0.000000\n0.000000 4.573997 9.558598\nBi Pd S\n2 3 2\ndirect\n0.000000 0.000000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.500000 0.500000 Pd\n0.430210 0.430210 0.707300 S\n0.569790 0.569790 0.292700 S\n",
"nsites": 7,
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"elements": [
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],
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"density_atomic": 0.002583998801357441,
"volume": 2708.9795847903333,
"volume_molar": 233.05509107962487,
"formula_full": "Bi2 Pd3 S2",
"formula_reduced": "Bi2Pd3S2",
"formula_anonymous": "A2B2C3",
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"updated_at": "2021-11-28T01:35:48.524000Z",
"spacegroup": 12
},
{
"id": "mp-704101",
"created_at": "2022-09-04T14:46:56.835531Z",
"structure_string": "Mn16 C60 S16 O60\n1.0\n15.693284 0.000000 0.000000\n0.000000 9.421961 0.000000\n0.000000 1.899091 18.325886\nMn C S O\n16 60 16 60\ndirect\n0.612112 0.772418 0.882738 Mn\n0.387888 0.227582 0.117262 Mn\n0.112112 0.227582 0.617262 Mn\n0.555033 0.955593 0.258068 Mn\n0.528641 0.269390 0.391085 Mn\n0.141939 0.703757 0.309564 Mn\n0.055033 0.044407 0.241932 Mn\n0.887888 0.772418 0.382738 Mn\n0.358061 0.703757 0.809564 Mn\n0.971359 0.269390 0.891085 Mn\n0.444967 0.044407 0.741932 Mn\n0.471359 0.730610 0.608915 Mn\n0.944967 0.955593 0.758068 Mn\n0.641939 0.296243 0.190436 Mn\n0.858061 0.296243 0.690436 Mn\n0.028641 0.730610 0.108915 Mn\n0.883077 0.441674 0.620887 C\n0.200126 0.788322 0.379695 C\n0.052672 0.886732 0.773694 C\n0.028184 0.431370 0.910845 C\n0.028605 0.228294 0.543419 C\n0.598600 0.572021 0.881192 C\n0.265787 0.604674 0.781574 C\n0.318320 0.224534 0.201154 C\n0.116923 0.558326 0.379113 C\n0.137095 0.647224 0.102604 C\n0.906991 0.783313 0.798998 C\n0.093009 0.216687 0.201002 C\n0.098600 0.427979 0.618808 C\n0.862905 0.352776 0.897396 C\n0.702753 0.739686 0.946972 C\n0.471395 0.228294 0.043419 C\n0.872005 0.971161 0.386654 C\n0.406991 0.216687 0.701002 C\n0.035921 0.799283 0.012235 C\n0.971395 0.771706 0.456581 C\n0.700126 0.211678 0.120305 C\n0.627995 0.971161 0.886654 C\n0.535921 0.200717 0.487765 C\n0.447328 0.886732 0.273694 C\n0.073684 0.097904 0.332808 C\n0.076065 0.174621 0.885230 C\n0.799874 0.211678 0.620305 C\n0.528184 0.568630 0.589155 C\n0.528605 0.771706 0.956581 C\n0.616923 0.441674 0.120887 C\n0.765787 0.395326 0.718426 C\n0.202753 0.260314 0.553028 C\n0.372005 0.028839 0.113346 C\n0.299874 0.788322 0.879695 C\n0.401400 0.427979 0.118808 C\n0.797247 0.739686 0.446972 C\n0.423935 0.174621 0.385230 C\n0.971816 0.568630 0.089155 C\n0.964079 0.200717 0.987765 C\n0.926316 0.902096 0.667192 C\n0.181680 0.224534 0.701154 C\n0.734213 0.395326 0.218426 C\n0.426316 0.097904 0.832808 C\n0.681680 0.775466 0.798846 C\n0.127995 0.028839 0.613346 C\n0.471816 0.431370 0.410845 C\n0.637095 0.352776 0.397396 C\n0.297247 0.260314 0.053028 C\n0.383077 0.558326 0.879113 C\n0.923935 0.825379 0.114770 C\n0.947328 0.113268 0.226306 C\n0.362905 0.647224 0.602604 C\n0.573684 0.902096 0.167192 C\n0.818320 0.775466 0.298846 C\n0.593009 0.783313 0.298998 C\n0.901400 0.572021 0.381192 C\n0.576065 0.825379 0.614770 C\n0.234213 0.604674 0.281574 C\n0.552672 0.113268 0.726306 C\n0.464079 0.799283 0.512235 C\n0.474739 0.646536 0.735543 S\n0.007465 0.816709 0.299070 S\n0.025261 0.646536 0.235543 S\n0.819399 0.092077 0.773806 S\n0.507465 0.183291 0.200930 S\n0.180601 0.907923 0.226194 S\n0.492535 0.816709 0.799070 S\n0.525261 0.353464 0.264457 S\n0.974739 0.353464 0.764457 S\n0.992535 0.183291 0.700930 S\n0.319399 0.907923 0.726194 S\n0.680601 0.092077 0.273806 S\n0.401692 0.943260 0.637372 S\n0.901692 0.056740 0.862628 S\n0.098308 0.943260 0.137372 S\n0.598308 0.056740 0.362628 S\n0.959532 0.154752 0.048538 O\n0.796020 0.401509 0.904262 O\n0.613014 0.670543 0.325596 O\n0.409920 0.132323 0.890291 O\n0.525918 0.227473 0.001521 O\n0.909920 0.867677 0.609709 O\n0.906709 0.449921 0.381989 O\n0.641099 0.883333 0.614454 O\n0.264483 0.837355 0.926744 O\n0.566580 0.469153 0.575829 O\n0.358901 0.116667 0.385546 O\n0.379350 0.840095 0.285235 O\n0.277897 0.225362 0.253305 O\n0.222103 0.225362 0.753305 O\n0.759938 0.719650 0.986217 O\n0.974082 0.227473 0.501521 O\n0.296020 0.598491 0.595738 O\n0.386986 0.329457 0.674404 O\n0.722103 0.774638 0.746695 O\n0.764483 0.162645 0.573256 O\n0.040468 0.845248 0.951462 O\n0.459532 0.845248 0.451462 O\n0.707138 0.460589 0.734858 O\n0.620650 0.159905 0.714765 O\n0.792862 0.460589 0.234858 O\n0.093291 0.550079 0.618011 O\n0.105090 0.467423 0.426083 O\n0.406709 0.550079 0.118011 O\n0.292862 0.539411 0.265142 O\n0.894910 0.532577 0.573917 O\n0.359895 0.910019 0.107069 O\n0.777897 0.774638 0.246695 O\n0.141099 0.116667 0.885546 O\n0.590080 0.867677 0.109709 O\n0.066580 0.530847 0.924171 O\n0.640105 0.089981 0.892931 O\n0.259938 0.280350 0.513783 O\n0.474082 0.772527 0.998479 O\n0.433420 0.530847 0.424171 O\n0.113014 0.329457 0.174404 O\n0.879350 0.159905 0.214765 O\n0.240062 0.280350 0.013783 O\n0.203980 0.598491 0.095738 O\n0.886986 0.670543 0.825596 O\n0.859895 0.089981 0.392931 O\n0.933420 0.469153 0.075829 O\n0.090080 0.132323 0.390291 O\n0.703980 0.401509 0.404262 O\n0.540468 0.154752 0.548538 O\n0.735517 0.162645 0.073256 O\n0.394910 0.467423 0.926083 O\n0.140105 0.910019 0.607069 O\n0.207138 0.539411 0.765142 O\n0.235517 0.837355 0.426744 O\n0.025918 0.772527 0.498479 O\n0.593291 0.449921 0.881989 O\n0.740062 0.719650 0.486217 O\n0.120650 0.840095 0.785235 O\n0.605090 0.532577 0.073917 O\n0.858901 0.883333 0.114454 O\n",
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],
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"formula_full": "Mn16 C60 S16 O60",
"formula_reduced": "Mn4C15S4O15",
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"energy": -1174.21008829,
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},
{
"id": "mp-558535",
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"structure_string": "La40 Se56 O4\n1.0\n-7.998926 7.998926 10.592405\n7.998926 -7.998926 10.592405\n7.998926 7.998926 -10.592405\nLa Se O\n40 56 4\ndirect\n0.116517 0.116517 0.733034 La\n0.395298 0.042435 0.093398 La\n0.883483 0.616517 0.000000 La\n0.854702 0.448100 0.147137 La\n0.186354 0.810845 0.366331 La\n0.070024 0.194514 0.133669 La\n0.060845 0.936354 0.866331 La\n0.895298 0.801900 0.352863 La\n0.457565 0.104702 0.906602 La\n0.300963 0.707565 0.852863 La\n0.063646 0.929976 0.124490 La\n0.800963 0.948100 0.593398 La\n0.383483 0.383483 0.266966 La\n0.698100 0.604702 0.647137 La\n0.305486 0.429976 0.866331 La\n0.189155 0.555486 0.375510 La\n0.792435 0.199037 0.147137 La\n0.444514 0.820024 0.633669 La\n0.689155 0.313646 0.633669 La\n0.179976 0.813646 0.624490 La\n0.949037 0.301900 0.906602 La\n0.679976 0.055486 0.366331 La\n0.686354 0.320024 0.375510 La\n0.570024 0.436354 0.875510 La\n0.551900 0.699037 0.406602 La\n0.944514 0.310845 0.624490 La\n0.633483 0.133483 0.766966 La\n0.198100 0.550963 0.093398 La\n0.051900 0.645298 0.852863 La\n0.449037 0.542435 0.647137 La\n0.563646 0.439155 0.133669 La\n0.957565 0.050963 0.352863 La\n0.366517 0.866517 0.233034 La\n0.354702 0.207565 0.406602 La\n0.133483 0.366517 0.500000 La\n0.805486 0.939155 0.875510 La\n0.292435 0.145298 0.593398 La\n0.616517 0.883483 0.000000 La\n0.560845 0.694514 0.124490 La\n0.866517 0.633483 0.500000 La\n0.895684 0.741821 0.890894 Se\n0.664233 0.523851 0.781882 Se\n0.310242 0.646913 0.021745 Se\n0.754790 0.145684 0.653863 Se\n0.125000 0.729987 0.104987 Se\n0.395684 0.504790 0.153863 Se\n0.625167 0.288497 0.978255 Se\n0.624833 0.103087 0.163329 Se\n0.350927 0.241821 0.846137 Se\n0.979987 0.875000 0.604987 Se\n0.270013 0.375000 0.395013 Se\n0.241969 0.023851 0.859618 Se\n0.508031 0.226149 0.640382 Se\n0.479987 0.875000 0.104987 Se\n0.211503 0.874833 0.021745 Se\n0.353087 0.374833 0.663329 Se\n0.491821 0.100927 0.346137 Se\n0.617649 0.758031 0.781882 Se\n0.164233 0.382351 0.140382 Se\n0.625000 0.520013 0.395013 Se\n0.495210 0.649073 0.890894 Se\n0.258179 0.149073 0.153863 Se\n0.976149 0.835767 0.218118 Se\n0.899073 0.245210 0.390894 Se\n0.632351 0.914233 0.640382 Se\n0.008031 0.367649 0.281882 Se\n0.132351 0.491969 0.718118 Se\n0.758179 0.604316 0.109106 Se\n0.117649 0.335767 0.859618 Se\n0.125167 0.146913 0.336671 Se\n0.625000 0.020013 0.895013 Se\n0.773851 0.414233 0.281882 Se\n0.896913 0.060242 0.521745 Se\n0.810242 0.788497 0.663329 Se\n0.439758 0.603087 0.478255 Se\n0.254790 0.600927 0.609106 Se\n0.538497 0.375167 0.478255 Se\n0.770013 0.375000 0.895013 Se\n0.850927 0.004790 0.109106 Se\n0.038497 0.560242 0.163329 Se\n0.399073 0.008179 0.653863 Se\n0.396913 0.875167 0.836671 Se\n0.991821 0.645684 0.390894 Se\n0.273851 0.991969 0.359618 Se\n0.939758 0.461503 0.836671 Se\n0.124833 0.961503 0.521745 Se\n0.995210 0.104316 0.846137 Se\n0.711503 0.689758 0.336671 Se\n0.476149 0.258031 0.140382 Se\n0.741969 0.882351 0.218118 Se\n0.585767 0.867649 0.359618 Se\n0.125000 0.229987 0.604987 Se\n0.085767 0.726149 0.718118 Se\n0.853087 0.189758 0.978255 Se\n0.854316 0.508179 0.609106 Se\n0.354316 0.745210 0.346137 Se\n0.250000 0.750000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 100,
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"elements": [
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],
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"density": 6.151065714440611,
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"volume": 2710.9276493222596,
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"formula_full": "La40 Se56 O4",
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"energy": -656.87988521,
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},
{
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"elements": [
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"updated_at": "2021-11-28T01:34:26.376000Z",
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},
{
"id": "mp-1205274",
"created_at": "2022-09-04T14:44:12.133767Z",
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"updated_at": "2021-11-28T01:36:26.890000Z",
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}
]
}