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{
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{
"id": "mp-781605",
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"structure_string": "Co8 O12 F4\n1.0\n2.927303 4.390104 0.000000\n-2.927303 4.390104 0.000000\n0.000000 3.962117 8.778217\nCo O F\n8 12 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.727138 0.727138 0.514767 Co\n0.121283 0.628565 0.749630 Co\n0.878717 0.371435 0.250370 Co\n0.371434 0.878717 0.250370 Co\n0.500000 0.500000 0.000000 Co\n0.272862 0.272862 0.485233 Co\n0.628565 0.121283 0.749630 Co\n0.701003 0.201080 0.902804 O\n0.298997 0.798920 0.097196 O\n0.046024 0.549841 0.597096 O\n0.798920 0.298997 0.097196 O\n0.732038 0.732038 0.844336 O\n0.514489 0.514489 0.654818 O\n0.267962 0.267962 0.155664 O\n0.450159 0.953976 0.402904 O\n0.953976 0.450159 0.402904 O\n0.201080 0.701003 0.902804 O\n0.549841 0.046024 0.597096 O\n0.485511 0.485511 0.345182 O\n0.784618 0.784618 0.143203 F\n0.956597 0.956597 0.360828 F\n0.215382 0.215382 0.856797 F\n0.043403 0.043403 0.639172 F\n",
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{
"id": "mp-1191857",
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"structure_string": "Pr6 Al2 Ni16\n1.0\n5.162369 0.000000 0.000000\n-2.581185 4.470743 0.000000\n0.000000 0.000000 16.248416\nPr Al Ni\n6 2 16\ndirect\n0.333333 0.666667 0.953773 Pr\n0.666667 0.333333 0.046227 Pr\n0.666667 0.333333 0.453773 Pr\n0.333333 0.666667 0.546227 Pr\n0.333333 0.666667 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.167882 0.832118 0.372548 Ni\n0.167882 0.335764 0.372548 Ni\n0.664236 0.832118 0.372548 Ni\n0.832118 0.167882 0.627452 Ni\n0.832118 0.664236 0.627452 Ni\n0.335764 0.167882 0.627452 Ni\n0.832118 0.167882 0.872548 Ni\n0.832118 0.664236 0.872548 Ni\n0.335764 0.167882 0.872548 Ni\n0.167882 0.832118 0.127452 Ni\n0.167882 0.335764 0.127452 Ni\n0.664236 0.832118 0.127452 Ni\n0.333333 0.666667 0.250000 Ni\n0.666667 0.333333 0.750000 Ni\n0.000000 0.000000 0.250000 Ni\n0.000000 0.000000 0.750000 Ni\n",
"nsites": 24,
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"density": 8.14092493895792,
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"volume": 375.0073492641025,
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"formula_full": "Pr6 Al2 Ni16",
"formula_reduced": "Pr3AlNi8",
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"updated_at": "2021-11-28T01:36:10.273000Z",
"spacegroup": 194
},
{
"id": "mp-992",
"created_at": "2022-09-04T14:42:46.184763Z",
"structure_string": "Ca1 Ga2\n1.0\n2.149212 -3.722544 0.000000\n2.149212 3.722544 0.000000\n0.000000 0.000000 4.387864\nCa Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n",
"nsites": 3,
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"density": 4.2458961071270815,
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"volume": 70.21052985538252,
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"formula_full": "Ca1 Ga2",
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"spacegroup": 191
},
{
"id": "mp-961680",
"created_at": "2022-09-04T14:42:46.190410Z",
"structure_string": "Nb1 Al1 Pt1\n1.0\n0.000000 3.072683 3.072683\n3.072683 0.000000 3.072683\n3.072683 3.072683 0.000000\nNb Al Pt\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Nb\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Pt\n",
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"density": 9.014417424399848,
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"formula_full": "Nb1 Al1 Pt1",
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"updated_at": "2021-11-28T01:35:50.543000Z",
"spacegroup": 216
},
{
"id": "mp-504548",
"created_at": "2022-09-04T14:42:46.191750Z",
"structure_string": "Mn1 H4 Cl2 O2\n1.0\n4.425372 3.847410 0.000000\n-4.425372 3.847410 0.000000\n0.000000 0.799411 3.662401\nMn H Cl O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.599986 0.220953 0.149910 H\n0.779047 0.400014 0.850090 H\n0.400014 0.779047 0.850090 H\n0.220953 0.599986 0.149910 H\n0.761545 0.761545 0.591528 Cl\n0.238455 0.238455 0.408472 Cl\n0.756009 0.243991 0.000000 O\n0.243991 0.756009 0.000000 O\n",
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"volume": 124.71369387210267,
"volume_molar": 8.344926879970574,
"formula_full": "Mn1 H4 Cl2 O2",
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"formula_anonymous": "AB2C2D4",
"energy": -49.1794902,
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"updated_at": "2021-11-28T01:35:53.075000Z",
"spacegroup": 12
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{
"id": "mp-1105700",
"created_at": "2022-09-04T14:42:46.193262Z",
"structure_string": "Te2 Pb4 O10\n1.0\n2.917152 6.685311 0.000000\n-2.917152 6.685311 0.000000\n0.000000 4.336437 6.331956\nTe Pb O\n2 4 10\ndirect\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.649143 0.666797 0.496528 Pb\n0.333203 0.350857 0.003472 Pb\n0.350857 0.333203 0.503472 Pb\n0.666797 0.649143 0.996528 Pb\n0.722041 0.948190 0.632210 O\n0.051810 0.277959 0.867790 O\n0.277959 0.051810 0.367790 O\n0.948190 0.722041 0.132210 O\n0.240618 0.644988 0.630542 O\n0.355012 0.759382 0.869458 O\n0.759382 0.355012 0.369458 O\n0.644988 0.240618 0.130542 O\n0.127168 0.872832 0.250000 O\n0.872832 0.127168 0.750000 O\n",
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"elements": [
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"density": 8.36409245633437,
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"volume": 246.97247745648545,
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"formula_full": "Te2 Pb4 O10",
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{
"id": "mp-792780",
"created_at": "2022-09-04T14:42:46.193808Z",
"structure_string": "Ba10 Y6 F38\n1.0\n-8.368406 0.000000 0.000000\n4.183747 11.187821 0.000000\n4.183767 -0.000314 -11.190034\nBa Y F\n10 6 38\ndirect\n0.695653 0.500848 0.498278 Ba\n0.263635 0.695409 0.818933 Ba\n0.245355 0.176545 0.298548 Ba\n0.940428 0.697374 0.172780 Ba\n0.568224 0.818264 0.303193 Ba\n0.446925 0.175234 0.695986 Ba\n0.071565 0.299799 0.825084 Ba\n0.741199 0.300914 0.178635 Ba\n0.761333 0.819408 0.695271 Ba\n0.191454 0.504463 0.500342 Ba\n0.162296 0.831289 0.500344 Y\n0.172368 0.003596 0.002194 Y\n0.671771 0.997763 0.000961 Y\n0.666550 0.497494 0.839221 Y\n0.329594 0.504267 0.163178 Y\n0.830366 0.168567 0.498542 Y\n0.936641 0.838091 0.342310 F\n0.090163 0.833837 0.660462 F\n0.017751 0.646026 0.502883 F\n0.476241 0.373146 0.220949 F\n0.382901 0.778420 0.632084 F\n0.055073 0.010331 0.809992 F\n0.414770 0.994621 0.001728 F\n0.907440 0.996033 0.995503 F\n0.556172 0.807359 0.014665 F\n0.881639 0.629873 0.779347 F\n0.865787 0.359102 0.501589 F\n0.448369 0.291022 0.503665 F\n0.146364 0.497103 0.707806 F\n0.048528 0.807608 0.991074 F\n0.747578 0.015354 0.194345 F\n0.760724 0.371468 0.783361 F\n0.240468 0.502981 0.966205 F\n0.279913 0.033328 0.499327 F\n0.256129 0.657433 0.167569 F\n0.748024 0.165275 0.653919 F\n0.433626 0.345208 0.834182 F\n0.747132 0.966647 0.500445 F\n0.778775 0.498519 0.033984 F\n0.614918 0.632947 0.222699 F\n0.258173 0.781591 0.366138 F\n0.240451 0.192977 0.006673 F\n0.545889 0.987611 0.807203 F\n0.646690 0.709307 0.501781 F\n0.937746 0.496379 0.290378 F\n0.091252 0.338914 0.165766 F\n0.371756 0.503640 0.355675 F\n0.738997 0.198087 0.988597 F\n0.235979 0.994071 0.194431 F\n0.973065 0.222145 0.367568 F\n0.504727 0.499138 0.641721 F\n0.593968 0.657291 0.839049 F\n0.587911 0.164060 0.341359 F\n0.103908 0.220213 0.632052 F\n",
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"formula_full": "Ba10 Y6 F38",
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}
]
}