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{
"id": "mp-27351",
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"structure_string": "Sb4 N12 Cl16\n1.0\n9.808451 0.000000 0.000000\n0.000000 8.480772 0.000000\n0.000000 7.821423 10.597575\nSb N Cl\n4 12 16\ndirect\n0.317436 0.957258 0.486711 Sb\n0.817436 0.042742 0.013289 Sb\n0.682564 0.042742 0.513289 Sb\n0.182564 0.957258 0.986711 Sb\n0.513023 0.370738 0.164458 N\n0.013023 0.629262 0.335542 N\n0.486977 0.629262 0.835542 N\n0.986977 0.370738 0.664458 N\n0.486385 0.761883 0.731728 N\n0.986385 0.238117 0.768272 N\n0.514937 0.090948 0.379603 N\n0.014937 0.909052 0.120397 N\n0.485063 0.909052 0.620397 N\n0.985063 0.090948 0.879603 N\n0.513615 0.238117 0.268272 N\n0.013615 0.761883 0.231728 N\n0.269977 0.256206 0.456041 Cl\n0.302278 0.062151 0.801302 Cl\n0.697722 0.937849 0.198698 Cl\n0.197722 0.062151 0.301302 Cl\n0.346914 0.791143 0.147464 Cl\n0.846914 0.208857 0.352536 Cl\n0.653086 0.208857 0.852536 Cl\n0.153086 0.791143 0.647464 Cl\n0.730023 0.743794 0.543959 Cl\n0.230023 0.256206 0.956041 Cl\n0.383483 0.662466 0.518531 Cl\n0.883483 0.337534 0.981469 Cl\n0.616517 0.337534 0.481469 Cl\n0.116517 0.662466 0.018531 Cl\n0.802278 0.937849 0.698698 Cl\n0.769977 0.743794 0.043959 Cl\n",
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"formula_full": "Sb4 N12 Cl16",
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"spacegroup": 14
},
{
"id": "mp-759221",
"created_at": "2022-09-04T14:39:31.035635Z",
"structure_string": "Li6 Fe8 P6 H24 O38\n1.0\n9.215816 -5.418078 0.000000\n9.215816 5.418078 0.000000\n6.030469 0.000000 8.827246\nLi Fe P H O\n6 8 6 24 38\ndirect\n0.677773 0.063920 0.940828 Li\n0.563920 0.177773 0.440828 Li\n0.940828 0.677773 0.063920 Li\n0.440828 0.563920 0.177773 Li\n0.177773 0.440828 0.563920 Li\n0.063920 0.940828 0.677773 Li\n0.978000 0.007758 0.305992 Fe\n0.805992 0.507758 0.478000 Fe\n0.507758 0.478000 0.805992 Fe\n0.002857 0.002857 0.002857 Fe\n0.502857 0.502857 0.502857 Fe\n0.007758 0.305992 0.978000 Fe\n0.478000 0.805992 0.507758 Fe\n0.305992 0.978000 0.007758 Fe\n0.838019 0.301666 0.806614 P\n0.801666 0.338019 0.306614 P\n0.338019 0.306614 0.801666 P\n0.806614 0.838019 0.301666 P\n0.301666 0.806614 0.838019 P\n0.306614 0.801666 0.338019 P\n0.757450 0.002074 0.690781 H\n0.807773 0.140864 0.629060 H\n0.456338 0.032196 0.220177 H\n0.640864 0.307773 0.129060 H\n0.956338 0.720177 0.532196 H\n0.502074 0.257450 0.190781 H\n0.307773 0.129060 0.640864 H\n0.896466 0.596227 0.675012 H\n0.396466 0.175012 0.096227 H\n0.720177 0.532196 0.956338 H\n0.257450 0.190781 0.502074 H\n0.175012 0.096227 0.396466 H\n0.596227 0.675012 0.896466 H\n0.690781 0.757450 0.002074 H\n0.032196 0.220177 0.456338 H\n0.675012 0.896466 0.596227 H\n0.096227 0.396466 0.175012 H\n0.629060 0.807773 0.140864 H\n0.220177 0.456338 0.032196 H\n0.190781 0.502074 0.257450 H\n0.532196 0.956338 0.720177 H\n0.140864 0.629060 0.807773 H\n0.129060 0.640864 0.307773 H\n0.002074 0.690781 0.757450 H\n0.960329 0.145013 0.807507 O\n0.816265 0.039407 0.706077 O\n0.788375 0.182898 0.345326 O\n0.923394 0.381632 0.150827 O\n0.853775 0.321942 0.429766 O\n0.821942 0.353775 0.929766 O\n0.881632 0.423394 0.650827 O\n0.682898 0.288375 0.845326 O\n0.470355 0.131337 0.148310 O\n0.970355 0.648310 0.631337 O\n0.381632 0.150827 0.923394 O\n0.539407 0.316265 0.206077 O\n0.845326 0.682898 0.288375 O\n0.645013 0.460329 0.307507 O\n0.460329 0.307507 0.645013 O\n0.929766 0.821942 0.353775 O\n0.316265 0.206077 0.539407 O\n0.648310 0.631337 0.970355 O\n0.079476 0.079476 0.079476 O\n0.579476 0.579476 0.579476 O\n0.131337 0.148310 0.470355 O\n0.706077 0.816265 0.039407 O\n0.321942 0.429766 0.853775 O\n0.807507 0.960329 0.145013 O\n0.182898 0.345326 0.788375 O\n0.423394 0.650827 0.881632 O\n0.650827 0.881632 0.423394 O\n0.148310 0.470355 0.131337 O\n0.631337 0.970355 0.648310 O\n0.307507 0.645013 0.460329 O\n0.206077 0.539407 0.316265 O\n0.429766 0.853775 0.321942 O\n0.345326 0.788375 0.182898 O\n0.288375 0.845326 0.682898 O\n0.353775 0.929766 0.821942 O\n0.039407 0.706077 0.816265 O\n0.145013 0.807507 0.960329 O\n0.150827 0.923394 0.381632 O\n",
"nsites": 82,
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"elements": [
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"P",
"H",
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],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.4609139317907065,
"density_atomic": 0.09302069474205191,
"volume": 881.5242697056553,
"volume_molar": 6.473979555516658,
"formula_full": "Li6 Fe8 P6 H24 O38",
"formula_reduced": "Li3Fe4P3H12O19",
"formula_anonymous": "A3B3C4D12E19",
"energy": -529.7973037300001,
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"updated_at": "2021-11-28T01:34:32.250000Z",
"spacegroup": 161
},
{
"id": "mp-1096581",
"created_at": "2022-09-04T14:45:01.731757Z",
"structure_string": "Hf2 Mo1 Pt1\n1.0\n-4.950900 5.607069 7.938722\n4.950900 -5.607069 7.938722\n4.950900 5.607069 -7.938722\nHf Mo Pt\n2 1 1\ndirect\n0.000000 0.243862 0.243862 Hf\n0.000000 0.756138 0.756138 Hf\n0.000000 0.000000 0.000000 Mo\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
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"elements": [
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],
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"density": 1.2206640209525865,
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"formula_full": "Hf2 Mo1 Pt1",
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"updated_at": "2021-11-28T01:36:50.985000Z",
"spacegroup": 71
},
{
"id": "mp-735491",
"created_at": "2022-09-04T14:43:23.813304Z",
"structure_string": "Ca1 Mg2 H24 Cl6 O12\n1.0\n8.277824 0.000000 0.000000\n-2.633227 8.559010 0.000000\n-0.111305 -3.973612 12.441570\nCa Mg H Cl O\n1 2 24 6 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.810997 0.374316 0.487786 Mg\n0.189003 0.625684 0.512214 Mg\n0.900264 0.690535 0.975088 H\n0.432813 0.628510 0.025160 H\n0.642003 0.377692 0.597612 H\n0.099736 0.309465 0.024912 H\n0.567187 0.371490 0.974840 H\n0.357997 0.622308 0.402388 H\n0.189755 0.892811 0.434003 H\n0.802700 0.500082 0.097123 H\n0.029424 0.292984 0.981617 H\n0.810245 0.107189 0.565997 H\n0.197300 0.499918 0.902877 H\n0.970576 0.707016 0.018383 H\n0.414097 0.636283 0.792275 H\n0.835866 0.879089 0.421571 H\n0.235284 0.502945 0.634948 H\n0.585903 0.363717 0.207725 H\n0.164134 0.120911 0.578429 H\n0.764716 0.497055 0.365052 H\n0.532041 0.371767 0.921880 H\n0.271319 0.877998 0.415642 H\n0.847727 0.918624 0.377595 H\n0.467959 0.628233 0.078120 H\n0.728681 0.122002 0.584358 H\n0.152273 0.081376 0.622405 H\n0.655785 0.942084 0.988080 Cl\n0.468334 0.761707 0.566506 Cl\n0.931223 0.667860 0.564160 Cl\n0.344215 0.057916 0.011920 Cl\n0.531666 0.238293 0.433494 Cl\n0.068777 0.332140 0.435840 Cl\n0.699593 0.370762 0.185459 O\n0.741639 0.527450 0.160430 O\n0.760489 0.842493 0.896945 O\n0.300407 0.629238 0.814541 O\n0.258361 0.472550 0.839570 O\n0.239511 0.157507 0.103055 O\n0.841211 0.992790 0.758010 O\n0.789742 0.233931 0.802528 O\n0.899230 0.152359 0.794098 O\n0.158789 0.007210 0.241990 O\n0.210258 0.766069 0.197472 O\n0.100770 0.847641 0.205902 O\n",
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"formula_full": "Ca1 Mg2 H24 Cl6 O12",
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{
"id": "mp-1217729",
"created_at": "2022-09-04T14:43:57.684130Z",
"structure_string": "U4 Ni4 O22 F24\n1.0\n7.362776 7.512813 0.000000\n-7.362776 7.512813 0.000000\n0.000000 0.179891 7.967490\nU Ni O F\n4 4 22 24\ndirect\n0.626217 0.356635 0.500554 U\n0.373783 0.643365 0.499446 U\n0.643365 0.373783 0.999446 U\n0.356635 0.626217 0.000554 U\n0.449483 0.096664 0.238772 Ni\n0.096664 0.449483 0.738772 Ni\n0.550517 0.903336 0.761228 Ni\n0.903336 0.550517 0.261228 Ni\n0.280664 0.178653 0.185162 O\n0.178653 0.280664 0.685162 O\n0.719336 0.821347 0.814838 O\n0.821347 0.719336 0.314838 O\n0.930850 0.069150 0.250000 O\n0.069150 0.930850 0.750000 O\n0.254796 0.021868 0.531208 O\n0.064213 0.296015 0.630128 O\n0.296015 0.064213 0.130128 O\n0.021868 0.254796 0.031208 O\n0.745204 0.978132 0.468792 O\n0.935787 0.703985 0.369872 O\n0.703985 0.935787 0.869872 O\n0.978132 0.745204 0.968792 O\n0.533156 0.957232 0.261310 O\n0.957232 0.533156 0.761310 O\n0.466844 0.042768 0.738690 O\n0.042768 0.466844 0.238690 O\n0.138725 0.029393 0.547151 O\n0.029393 0.138725 0.047151 O\n0.861275 0.970607 0.452849 O\n0.970607 0.861275 0.952849 O\n0.559668 0.440332 0.250000 F\n0.440332 0.559668 0.750000 F\n0.577914 0.584922 0.499978 F\n0.584922 0.577914 0.999978 F\n0.422086 0.415078 0.500022 F\n0.415078 0.422086 0.000022 F\n0.547288 0.293520 0.743532 F\n0.293520 0.547288 0.243532 F\n0.452712 0.706480 0.256468 F\n0.706480 0.452712 0.756468 F\n0.764951 0.231366 0.569898 F\n0.235049 0.768634 0.430102 F\n0.768634 0.235049 0.930102 F\n0.231366 0.764951 0.069898 F\n0.521456 0.190201 0.419210 F\n0.206553 0.526512 0.560530 F\n0.526512 0.206553 0.060530 F\n0.190201 0.521456 0.919210 F\n0.478544 0.809799 0.580790 F\n0.793447 0.473488 0.439470 F\n0.473488 0.793447 0.939470 F\n0.809799 0.478544 0.080790 F\n0.718614 0.281386 0.250000 F\n0.281386 0.718614 0.750000 F\n",
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"spacegroup": 15
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{
"id": "mp-654897",
"created_at": "2022-09-04T14:44:40.602746Z",
"structure_string": "Mn4 H36 C16 N4 O24\n1.0\n8.370857 0.000000 0.000000\n0.000000 8.696752 0.000000\n0.000000 0.000000 12.107551\nMn H C N O\n4 36 16 4 24\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.846717 0.585702 0.750000 H\n0.653283 0.085702 0.750000 H\n0.153283 0.414298 0.250000 H\n0.346718 0.914298 0.250000 H\n0.012587 0.642554 0.680397 H\n0.487413 0.142554 0.819603 H\n0.987413 0.357446 0.180397 H\n0.512587 0.857446 0.319603 H\n0.987413 0.357446 0.319603 H\n0.512587 0.857446 0.180397 H\n0.012587 0.642554 0.819603 H\n0.487413 0.142554 0.680397 H\n0.277409 0.776466 0.466610 H\n0.222591 0.276466 0.033390 H\n0.722591 0.223534 0.966610 H\n0.777409 0.723534 0.533390 H\n0.722591 0.223534 0.533390 H\n0.777409 0.723534 0.966610 H\n0.277409 0.776466 0.033390 H\n0.222591 0.276466 0.466610 H\n0.568820 0.498098 0.250000 H\n0.931180 0.998098 0.250000 H\n0.431180 0.501902 0.750000 H\n0.068820 0.001902 0.750000 H\n0.154039 0.414297 0.750000 H\n0.345961 0.914297 0.750000 H\n0.845961 0.585703 0.250000 H\n0.654039 0.085703 0.250000 H\n0.976830 0.363185 0.676128 H\n0.523170 0.863185 0.823872 H\n0.023170 0.636815 0.176128 H\n0.476830 0.136815 0.323872 H\n0.023170 0.636815 0.323872 H\n0.476830 0.136815 0.176128 H\n0.976830 0.363185 0.823872 H\n0.523170 0.863185 0.676128 H\n0.214477 0.714604 0.533789 C\n0.285523 0.214604 0.966211 C\n0.785523 0.285396 0.033789 C\n0.714477 0.785396 0.466211 C\n0.785523 0.285396 0.466211 C\n0.714477 0.785396 0.033789 C\n0.214477 0.714604 0.966211 C\n0.285523 0.214604 0.533789 C\n0.438000 0.478892 0.250000 C\n0.062000 0.978892 0.250000 C\n0.562000 0.521108 0.750000 C\n0.938000 0.021108 0.750000 C\n0.023738 0.419860 0.750000 C\n0.476262 0.919860 0.750000 C\n0.976262 0.580140 0.250000 C\n0.523738 0.080140 0.250000 C\n0.970733 0.582930 0.750000 N\n0.529267 0.082930 0.750000 N\n0.029267 0.417070 0.250000 N\n0.470733 0.917070 0.250000 N\n0.279030 0.596061 0.574281 O\n0.220970 0.096061 0.925719 O\n0.720970 0.403939 0.074281 O\n0.779030 0.903939 0.425719 O\n0.720970 0.403939 0.425719 O\n0.779030 0.903939 0.074281 O\n0.279030 0.596061 0.925719 O\n0.220970 0.096061 0.574281 O\n0.080245 0.769675 0.565369 O\n0.419755 0.269675 0.934631 O\n0.919755 0.230325 0.065369 O\n0.580245 0.730325 0.434631 O\n0.919755 0.230325 0.434631 O\n0.580245 0.730325 0.065369 O\n0.080245 0.769675 0.934631 O\n0.419755 0.269675 0.565369 O\n0.367161 0.468131 0.342556 O\n0.132839 0.968131 0.157444 O\n0.632839 0.531869 0.842556 O\n0.867161 0.031869 0.657444 O\n0.632839 0.531869 0.657444 O\n0.867161 0.031869 0.842556 O\n0.367161 0.468131 0.157444 O\n0.132839 0.968131 0.342556 O\n",
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{
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