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{
"id": "mp-23160",
"created_at": "2022-09-04T14:48:07.703887Z",
"structure_string": "Th2 Br8\n1.0\n-4.514414 4.514414 4.127626\n4.514414 -4.514414 4.127626\n4.514414 4.514414 -4.127626\nTh Br\n2 8\ndirect\n0.250000 0.750000 0.500000 Th\n0.000000 0.000000 0.000000 Th\n0.930198 0.243958 0.313760 Br\n0.866437 0.680198 0.186240 Br\n0.383563 0.069802 0.313760 Br\n0.319802 0.506042 0.186240 Br\n0.319802 0.133563 0.813760 Br\n0.756042 0.069802 0.686240 Br\n0.930198 0.616437 0.686240 Br\n0.493958 0.680198 0.813760 Br\n",
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{
"id": "mp-1218941",
"created_at": "2022-09-04T14:48:07.371640Z",
"structure_string": "Sr10 Li24 Ni1 N15\n1.0\n-3.773335 0.000000 0.000000\n0.000000 0.000000 -3.916811\n-1.886668 -52.010274 0.000000\nSr Li Ni N\n10 24 1 15\ndirect\n0.982409 0.000000 0.035181 Sr\n0.382798 0.000000 0.234404 Sr\n0.782787 0.000000 0.434427 Sr\n0.182751 0.000000 0.634497 Sr\n0.582770 0.000000 0.834460 Sr\n0.417230 0.000000 0.165540 Sr\n0.817249 0.000000 0.365503 Sr\n0.217213 0.000000 0.565573 Sr\n0.617202 0.000000 0.765596 Sr\n0.017591 0.000000 0.964819 Sr\n0.955599 0.000000 0.088802 Li\n0.355690 0.000000 0.288619 Li\n0.755697 0.000000 0.488607 Li\n0.155678 0.000000 0.688645 Li\n0.555693 0.000000 0.888615 Li\n0.444307 0.000000 0.111385 Li\n0.844322 0.000000 0.311355 Li\n0.244303 0.000000 0.511393 Li\n0.644310 0.000000 0.711381 Li\n0.044401 0.000000 0.911198 Li\n0.463979 0.500000 0.072042 Li\n0.863912 0.500000 0.272177 Li\n0.263916 0.500000 0.472168 Li\n0.663902 0.500000 0.672196 Li\n0.063894 0.500000 0.872211 Li\n0.936106 0.500000 0.127789 Li\n0.336098 0.500000 0.327804 Li\n0.736084 0.500000 0.527832 Li\n0.136088 0.500000 0.727823 Li\n0.536021 0.500000 0.927958 Li\n0.899998 0.500000 0.200004 Li\n0.300007 0.500000 0.399985 Li\n0.699993 0.500000 0.600015 Li\n0.100002 0.500000 0.799996 Li\n0.500000 0.500000 0.000000 Ni\n0.935085 0.000000 0.129830 N\n0.335098 0.000000 0.329804 N\n0.735120 0.000000 0.529760 N\n0.135132 0.000000 0.729736 N\n0.535265 0.000000 0.929469 N\n0.464735 0.000000 0.070531 N\n0.864868 0.000000 0.270264 N\n0.264880 0.000000 0.470240 N\n0.664902 0.000000 0.670196 N\n0.064915 0.000000 0.870170 N\n0.000000 0.500000 0.000000 N\n0.399989 0.500000 0.200023 N\n0.800001 0.500000 0.399998 N\n0.199999 0.500000 0.600002 N\n0.600011 0.500000 0.799977 N\n",
"nsites": 50,
"nelements": 4,
"elements": [
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"Li",
"Ni",
"N"
],
"chemical_system": "Li-N-Ni-Sr",
"density": 2.833322863676961,
"density_atomic": 0.06504634268953999,
"volume": 768.6827257705363,
"volume_molar": 9.258231148741299,
"formula_full": "Sr10 Li24 Ni1 N15",
"formula_reduced": "Sr10Li24NiN15",
"formula_anonymous": "AB10C15D24",
"energy": -221.7760039,
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"updated_at": "2021-11-28T01:38:29.049000Z",
"spacegroup": 65
},
{
"id": "mp-554867",
"created_at": "2022-09-04T14:48:07.371329Z",
"structure_string": "Ta2 O5\n1.0\n3.700412 0.000000 0.000000\n0.000000 3.892094 0.000000\n0.000000 0.000000 6.526749\nTa O\n2 5\ndirect\n0.500000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.679655 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.320345 O\n",
"nsites": 7,
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"elements": [
"Ta",
"O"
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"density": 7.806128049155052,
"density_atomic": 0.07446766347380075,
"volume": 94.00053222379863,
"volume_molar": 8.086920522380446,
"formula_full": "Ta2 O5",
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"formula_anonymous": "A2B5",
"energy": -69.57378839,
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"total_magnetization": 3.2e-06,
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"updated_at": "2021-11-28T01:38:25.284000Z",
"spacegroup": 47
},
{
"id": "mp-1221012",
"created_at": "2022-09-04T14:48:07.375058Z",
"structure_string": "Na2 Gd2 Ti4 O12\n1.0\n5.381403 0.000000 0.000000\n0.000000 5.534026 0.000000\n0.000000 0.000000 7.666145\nNa Gd Ti O\n2 2 4 12\ndirect\n0.495521 0.721135 0.500000 Na\n0.995521 0.278865 0.000000 Na\n0.015442 0.188933 0.500000 Gd\n0.515442 0.811067 0.000000 Gd\n0.512158 0.262615 0.752544 Ti\n0.012158 0.737385 0.252544 Ti\n0.512158 0.262615 0.247456 Ti\n0.012158 0.737385 0.747456 Ti\n0.924317 0.771173 0.500000 O\n0.591499 0.270819 0.500000 O\n0.091499 0.729181 0.000000 O\n0.424317 0.228827 0.000000 O\n0.198684 0.452780 0.701565 O\n0.275768 0.966101 0.289066 O\n0.775768 0.033899 0.210934 O\n0.698684 0.547220 0.798435 O\n0.775768 0.033899 0.789066 O\n0.698684 0.547220 0.201565 O\n0.198684 0.452780 0.298435 O\n0.275768 0.966101 0.710934 O\n",
"nsites": 20,
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"elements": [
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"Ti",
"O"
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"chemical_system": "Gd-Na-O-Ti",
"density": 5.410949296577856,
"density_atomic": 0.0876024504425972,
"volume": 228.3041159117495,
"volume_molar": 6.874397610539557,
"formula_full": "Na2 Gd2 Ti4 O12",
"formula_reduced": "NaGdTi2O6",
"formula_anonymous": "ABC2D6",
"energy": -190.20789468,
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"updated_at": "2021-11-28T01:38:30.205000Z",
"spacegroup": 31
},
{
"id": "mp-1208895",
"created_at": "2022-09-04T14:48:07.413637Z",
"structure_string": "Sm4 Hg2 O8\n1.0\n1.887573 6.935728 0.000000\n-1.887573 6.935728 0.000000\n0.000000 5.356543 8.746317\nSm Hg O\n4 2 8\ndirect\n0.619524 0.619524 0.539912 Sm\n0.380476 0.380476 0.460088 Sm\n0.840714 0.840714 0.798492 Sm\n0.159286 0.159286 0.201508 Sm\n0.885566 0.885566 0.161764 Hg\n0.114434 0.114434 0.838236 Hg\n0.964147 0.964147 0.281119 O\n0.035853 0.035853 0.718881 O\n0.581555 0.581555 0.346597 O\n0.418445 0.418445 0.653403 O\n0.797070 0.797070 0.055639 O\n0.202930 0.202930 0.944361 O\n0.769841 0.769841 0.611336 O\n0.230159 0.230159 0.388664 O\n",
"nsites": 14,
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"elements": [
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"Hg",
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],
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"density": 8.19809408798665,
"density_atomic": 0.06113318413735897,
"volume": 229.00819248255857,
"volume_molar": 9.850854073736725,
"formula_full": "Sm4 Hg2 O8",
"formula_reduced": "Sm2HgO4",
"formula_anonymous": "AB2C4",
"energy": -100.74772603,
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"updated_at": "2021-11-28T01:38:34.022000Z",
"spacegroup": 12
},
{
"id": "mp-753669",
"created_at": "2022-09-04T14:48:07.418427Z",
"structure_string": "Hf1 Mn6 Sn6\n1.0\n2.699339 -4.675393 0.000000\n2.699339 4.675393 0.000000\n0.000000 0.000000 8.973442\nHf Mn Sn\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Hf\n0.000000 0.500000 0.246930 Mn\n0.000000 0.500000 0.753070 Mn\n0.500000 0.500000 0.246930 Mn\n0.500000 0.500000 0.753070 Mn\n0.500000 0.000000 0.246930 Mn\n0.500000 0.000000 0.753070 Mn\n0.333333 0.666667 0.000000 Sn\n0.333333 0.666667 0.500000 Sn\n0.000000 0.000000 0.326817 Sn\n0.000000 0.000000 0.673183 Sn\n0.666667 0.333333 0.000000 Sn\n0.666667 0.333333 0.500000 Sn\n",
"nsites": 13,
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"elements": [
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],
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"density": 8.947031286786908,
"density_atomic": 0.057395619110218114,
"volume": 226.4981230542318,
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"formula_full": "Hf1 Mn6 Sn6",
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"formula_anonymous": "AB6C6",
"energy": -89.917,
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"spacegroup": 191
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{
"id": "mp-1203786",
"created_at": "2022-09-04T14:48:07.427210Z",
"structure_string": "Be4 H48 N16 Cl8\n1.0\n0.000000 0.000000 6.815128\n9.384469 0.000000 0.000000\n0.000000 11.927489 0.000000\nBe H N Cl\n4 48 16 8\ndirect\n0.559960 0.748050 0.582524 Be\n0.059959 0.251950 0.417476 Be\n0.059959 0.751950 0.082524 Be\n0.559960 0.248050 0.917476 Be\n0.552134 0.892387 0.422072 H\n0.052134 0.107613 0.577928 H\n0.052134 0.607613 0.922072 H\n0.552134 0.392387 0.077928 H\n0.540769 0.723074 0.388021 H\n0.040769 0.276926 0.611979 H\n0.040769 0.776926 0.888021 H\n0.540769 0.223074 0.111979 H\n0.752203 0.796153 0.422693 H\n0.252203 0.203847 0.577307 H\n0.252203 0.703847 0.922693 H\n0.752203 0.296153 0.077307 H\n0.784988 0.908774 0.664958 H\n0.284988 0.091226 0.335042 H\n0.284988 0.591226 0.164958 H\n0.784988 0.408774 0.835042 H\n0.877724 0.744364 0.651738 H\n0.377724 0.255636 0.348262 H\n0.377724 0.755636 0.151738 H\n0.877724 0.244364 0.848262 H\n0.716883 0.776812 0.749809 H\n0.216883 0.223188 0.250191 H\n0.216883 0.723188 0.249809 H\n0.716883 0.276812 0.750191 H\n0.574127 0.542789 0.684788 H\n0.074127 0.457211 0.315212 H\n0.074127 0.957211 0.184788 H\n0.574127 0.042789 0.815212 H\n0.399332 0.526858 0.591518 H\n0.899332 0.473142 0.408482 H\n0.899332 0.973142 0.091518 H\n0.399332 0.026858 0.908482 H\n0.629298 0.503053 0.552412 H\n0.129298 0.496947 0.447588 H\n0.129298 0.996947 0.052412 H\n0.629298 0.003053 0.947588 H\n0.241414 0.825790 0.556430 H\n0.741414 0.174210 0.443570 H\n0.741414 0.674210 0.056430 H\n0.241414 0.325790 0.943570 H\n0.353691 0.925862 0.650674 H\n0.853691 0.074138 0.349326 H\n0.853691 0.574138 0.150674 H\n0.353691 0.425862 0.849326 H\n0.269178 0.763881 0.684282 H\n0.769178 0.236119 0.315718 H\n0.769178 0.736119 0.184282 H\n0.269178 0.263881 0.815718 H\n0.603979 0.793544 0.443176 N\n0.103979 0.206456 0.556824 N\n0.103979 0.706456 0.943176 N\n0.603979 0.293544 0.056824 N\n0.751562 0.801932 0.667742 N\n0.251562 0.198068 0.332258 N\n0.251562 0.698068 0.167742 N\n0.751562 0.301932 0.832258 N\n0.540460 0.563966 0.602325 N\n0.040460 0.436034 0.397675 N\n0.040460 0.936034 0.102325 N\n0.540460 0.063966 0.897675 N\n0.338460 0.822435 0.623356 N\n0.838460 0.177565 0.376644 N\n0.838460 0.677565 0.123356 N\n0.338460 0.322435 0.876644 N\n0.575487 0.640989 0.890350 Cl\n0.075487 0.359011 0.109650 Cl\n0.075487 0.859011 0.390350 Cl\n0.575487 0.140989 0.609650 Cl\n0.067752 0.031759 0.831992 Cl\n0.567752 0.968241 0.168008 Cl\n0.567752 0.468241 0.331992 Cl\n0.067752 0.531759 0.668008 Cl\n",
"nsites": 76,
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"elements": [
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],
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"density_atomic": 0.09962787025045537,
"volume": 762.8387499295421,
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"formula_full": "Be4 H48 N16 Cl8",
"formula_reduced": "BeH12(N2Cl)2",
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"energy": -385.29948623,
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"spacegroup": 33
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{
"id": "mp-1303299",
"created_at": "2022-09-04T14:48:07.465971Z",
"structure_string": "Li6 Co8 O16\n1.0\n2.959447 5.013911 -0.016763\n-2.956093 -1.706730 9.826845\n5.813952 0.060519 -0.018381\nLi Co O\n6 8 16\ndirect\n0.499717 0.001778 0.996968 Li\n0.000280 0.498217 0.503031 Li\n0.996709 0.002372 0.499075 Li\n0.503287 0.497620 0.000921 Li\n0.503670 0.005461 0.502470 Li\n0.996330 0.494541 0.997531 Li\n0.250000 0.750000 0.250000 Co\n0.750000 0.250000 0.750000 Co\n0.750000 0.250000 0.250000 Co\n0.250000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.750000 Co\n0.750000 0.750000 0.250000 Co\n0.378438 0.136550 0.378609 O\n0.890234 0.634569 0.887751 O\n0.121562 0.363451 0.121391 O\n0.609767 0.865433 0.612250 O\n0.874894 0.141142 0.390993 O\n0.385263 0.646269 0.895718 O\n0.108883 0.358814 0.625604 O\n0.607370 0.854367 0.113042 O\n0.872344 0.141386 0.873087 O\n0.366721 0.642364 0.365218 O\n0.627656 0.358615 0.626914 O\n0.133280 0.857637 0.134782 O\n0.391118 0.141187 0.874397 O\n0.892630 0.645634 0.386959 O\n0.625107 0.358859 0.109007 O\n0.114738 0.853733 0.604282 O\n",
"nsites": 30,
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"density": 4.491287359034782,
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"formula_full": "Li6 Co8 O16",
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{
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{
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{
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{
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"structure_string": "Li1 Mg14 C1 O16\n1.0\n8.465923 0.000000 -0.000000\n0.000000 8.465923 0.000000\n0.000000 -0.000000 4.222352\nLi Mg C O\n1 14 1 16\ndirect\n-0.000000 -0.000000 -0.000000 Li\n-0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 0.243329 0.500000 Mg\n-0.000000 0.756671 0.500000 Mg\n0.500000 0.252800 0.500000 Mg\n0.500000 0.747200 0.500000 Mg\n0.243329 -0.000000 0.500000 Mg\n0.252800 0.500000 0.500000 Mg\n0.756671 -0.000000 0.500000 Mg\n0.747200 0.500000 0.500000 Mg\n0.246042 0.246042 -0.000000 Mg\n0.246042 0.753958 0.000000 Mg\n0.753958 0.246042 -0.000000 Mg\n0.753958 0.753958 -0.000000 Mg\n0.500000 0.500000 -0.000000 C\n0.262191 -0.000000 -0.000000 O\n0.271542 0.500000 0.000000 O\n0.737809 -0.000000 -0.000000 O\n0.728458 0.500000 -0.000000 O\n0.251674 0.251674 0.500000 O\n0.251674 0.748326 0.500000 O\n0.748326 0.251674 0.500000 O\n0.748326 0.748326 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.262191 -0.000000 O\n-0.000000 0.737809 -0.000000 O\n0.500000 0.271542 -0.000000 O\n0.500000 0.728458 -0.000000 O\n",
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}