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{
"id": "mp-726806",
"created_at": "2022-09-04T14:42:18.541938Z",
"structure_string": "S4 N8 O16\n1.0\n6.022739 0.000000 0.000000\n0.000000 7.816523 0.000000\n0.000000 0.000000 10.713145\nS N O\n4 8 16\ndirect\n0.750000 0.251471 0.083464 S\n0.750000 0.751471 0.416536 S\n0.250000 0.748529 0.916536 S\n0.250000 0.248529 0.583464 S\n0.750000 0.814964 0.082999 N\n0.750000 0.314964 0.417001 N\n0.250000 0.185036 0.917001 N\n0.250000 0.685036 0.582999 N\n0.250000 0.499837 0.188844 N\n0.250000 0.999837 0.311156 N\n0.750000 0.500163 0.811156 N\n0.750000 0.000163 0.688844 N\n0.750000 0.440099 0.082784 O\n0.750000 0.940099 0.417216 O\n0.250000 0.559901 0.917216 O\n0.250000 0.059901 0.582784 O\n0.750000 0.185997 0.952497 O\n0.750000 0.685997 0.547503 O\n0.250000 0.814003 0.047503 O\n0.250000 0.314003 0.452497 O\n0.951095 0.186011 0.148001 O\n0.548905 0.686011 0.351999 O\n0.451095 0.813989 0.851999 O\n0.048905 0.313989 0.648001 O\n0.048905 0.813989 0.851999 O\n0.451095 0.313989 0.648001 O\n0.548905 0.186011 0.148001 O\n0.951095 0.686011 0.351999 O\n",
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},
{
"id": "mp-1034825",
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"structure_string": "Mg14 Co1 Bi1 O16\n1.0\n8.704093 0.000000 0.000000\n0.000000 8.704093 0.000000\n0.000000 0.000000 4.376678\nMg Co Bi O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.242029 0.500000 Mg\n0.000000 0.757971 0.500000 Mg\n0.500000 0.232819 0.500000 Mg\n0.500000 0.767181 0.500000 Mg\n0.242029 0.000000 0.500000 Mg\n0.232819 0.500000 0.500000 Mg\n0.757971 0.000000 0.500000 Mg\n0.767181 0.500000 0.500000 Mg\n0.236549 0.236549 0.000000 Mg\n0.236549 0.763451 0.000000 Mg\n0.763451 0.236549 0.000000 Mg\n0.763451 0.763451 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Bi\n0.261887 0.000000 0.000000 O\n0.234266 0.500000 0.000000 O\n0.738113 0.000000 0.000000 O\n0.765734 0.500000 0.000000 O\n0.251393 0.251393 0.500000 O\n0.251393 0.748607 0.500000 O\n0.748607 0.251393 0.500000 O\n0.748607 0.748607 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.261887 0.000000 O\n0.000000 0.738113 0.000000 O\n0.500000 0.234266 0.000000 O\n0.500000 0.765734 0.000000 O\n",
"nsites": 32,
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"elements": [
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"Co",
"Bi",
"O"
],
"chemical_system": "Bi-Co-Mg-O",
"density": 4.327714966974951,
"density_atomic": 0.0965068936953176,
"volume": 331.58253027008993,
"volume_molar": 6.240114596385757,
"formula_full": "Mg14 Co1 Bi1 O16",
"formula_reduced": "Mg14CoBiO16",
"formula_anonymous": "ABC14D16",
"energy": -199.06566122,
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"updated_at": "2021-11-28T01:35:33.960000Z",
"spacegroup": 123
},
{
"id": "mp-9636",
"created_at": "2022-09-04T14:42:15.484857Z",
"structure_string": "Cs1 Sb1 F6\n1.0\n3.642604 -4.058872 0.000000\n3.642604 4.058872 0.000000\n-0.880108 0.000000 5.382232\nCs Sb F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Sb\n0.081038 0.715118 0.798980 F\n0.798980 0.081038 0.715118 F\n0.284882 0.201020 0.918962 F\n0.201020 0.918962 0.284882 F\n0.918962 0.284882 0.201020 F\n0.715118 0.798980 0.081038 F\n",
"nsites": 8,
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"elements": [
"Cs",
"Sb",
"F"
],
"chemical_system": "Cs-F-Sb",
"density": 3.846453855052181,
"density_atomic": 0.050266686882500196,
"volume": 159.1511296278632,
"volume_molar": 11.980381309149985,
"formula_full": "Cs1 Sb1 F6",
"formula_reduced": "CsSbF6",
"formula_anonymous": "ABC6",
"energy": -39.89914579,
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"updated_at": "2021-11-28T01:35:39.235000Z",
"spacegroup": 148
},
{
"id": "mp-28627",
"created_at": "2022-09-04T14:42:18.219561Z",
"structure_string": "K4 Br2 O1\n1.0\n-2.617667 2.617667 8.379652\n2.617667 -2.617667 8.379652\n2.617667 2.617667 -8.379652\nK Br O\n4 2 1\ndirect\n0.154587 0.154587 0.000000 K\n0.500000 0.000000 0.500000 K\n0.845413 0.845413 0.000000 K\n0.000000 0.500000 0.500000 K\n0.354372 0.354372 0.000000 Br\n0.645628 0.645628 0.000000 Br\n0.000000 0.000000 0.000000 O\n",
"nsites": 7,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-K-O",
"density": 2.401788380618244,
"density_atomic": 0.030477775766117696,
"volume": 229.6755528919514,
"volume_molar": 19.759121552087954,
"formula_full": "K4 Br2 O1",
"formula_reduced": "K4Br2O",
"formula_anonymous": "AB2C4",
"energy": -24.64128547,
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"band_gap": 0.9912,
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"updated_at": "2021-11-28T01:35:42.341000Z",
"spacegroup": 139
},
{
"id": "mp-1213837",
"created_at": "2022-09-04T14:42:12.115347Z",
"structure_string": "Ce2 Hf2 F14\n1.0\n0.000000 -5.844023 0.000000\n-6.171509 0.000000 1.344846\n-0.091625 0.000000 -8.509300\nCe Hf F\n2 2 14\ndirect\n0.702739 0.657514 0.687448 Ce\n0.202739 0.342486 0.312552 Ce\n0.710816 0.813046 0.224674 Hf\n0.210816 0.186954 0.775326 Hf\n0.880158 0.444841 0.473346 F\n0.380158 0.555159 0.526654 F\n0.417349 0.930906 0.765574 F\n0.917349 0.069094 0.234426 F\n0.948249 0.976868 0.763225 F\n0.448249 0.023132 0.236775 F\n0.004353 0.442856 0.786573 F\n0.504353 0.557144 0.213427 F\n0.705812 0.758979 0.984266 F\n0.205812 0.241021 0.015734 F\n0.712954 0.858296 0.465334 F\n0.212954 0.141704 0.534666 F\n0.493929 0.371405 0.781834 F\n0.993929 0.628595 0.218166 F\n",
"nsites": 18,
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"elements": [
"Ce",
"Hf",
"F"
],
"chemical_system": "Ce-F-Hf",
"density": 4.875431910497743,
"density_atomic": 0.05851369901991053,
"volume": 307.6202718593319,
"volume_molar": 10.291847654257575,
"formula_full": "Ce2 Hf2 F14",
"formula_reduced": "CeHfF7",
"formula_anonymous": "ABC7",
"energy": -135.33794178,
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"updated_at": "2021-11-28T01:35:38.065000Z",
"spacegroup": 4
},
{
"id": "mp-24824",
"created_at": "2022-09-04T14:42:14.811908Z",
"structure_string": "Mn4 H64 C16 Br16 N8\n1.0\n11.950732 0.000000 0.000000\n0.000000 8.304391 0.000000\n0.000000 6.852862 15.398121\nMn H C Br N\n4 64 16 16 8\ndirect\n0.793994 0.258979 0.952860 Mn\n0.206006 0.741021 0.047140 Mn\n0.293994 0.741021 0.547140 Mn\n0.706006 0.258979 0.452860 Mn\n0.471908 0.238024 0.891849 H\n0.971908 0.761976 0.608151 H\n0.528092 0.761976 0.108151 H\n0.028092 0.238024 0.391849 H\n0.478685 0.389229 0.943137 H\n0.978685 0.610771 0.556863 H\n0.521315 0.610771 0.056863 H\n0.021315 0.389229 0.443137 H\n0.449441 0.160449 0.006685 H\n0.949441 0.839551 0.493315 H\n0.550559 0.839551 0.993315 H\n0.050559 0.160449 0.506685 H\n0.324299 0.575002 0.844673 H\n0.824299 0.424998 0.655327 H\n0.675701 0.424998 0.155327 H\n0.175701 0.575002 0.344673 H\n0.318496 0.426099 0.791596 H\n0.818496 0.573901 0.708404 H\n0.681504 0.573901 0.208404 H\n0.181504 0.426099 0.291596 H\n0.195363 0.467901 0.840908 H\n0.695363 0.532099 0.659092 H\n0.921104 0.815634 0.767107 H\n0.304637 0.467901 0.340908 H\n0.466426 0.960919 0.380346 H\n0.966426 0.039081 0.119654 H\n0.533574 0.039081 0.619654 H\n0.804637 0.532099 0.159092 H\n0.599644 0.995412 0.348697 H\n0.099644 0.004588 0.151303 H\n0.400356 0.004588 0.651303 H\n0.900356 0.995412 0.848697 H\n0.283721 0.331049 0.980669 H\n0.783721 0.668951 0.519331 H\n0.716279 0.668951 0.019331 H\n0.216279 0.331049 0.480669 H\n0.488556 0.245261 0.265720 H\n0.988556 0.754739 0.234280 H\n0.511444 0.754739 0.734280 H\n0.011444 0.245261 0.765720 H\n0.545591 0.142907 0.198387 H\n0.045591 0.857093 0.301613 H\n0.454409 0.857093 0.801613 H\n0.954409 0.142907 0.698387 H\n0.401567 0.108743 0.231905 H\n0.901567 0.891257 0.268095 H\n0.598433 0.891257 0.768095 H\n0.098433 0.108743 0.731905 H\n0.277107 0.189951 0.931259 H\n0.777107 0.810049 0.568741 H\n0.722893 0.810049 0.068741 H\n0.222893 0.189951 0.431259 H\n0.542796 0.696242 0.379334 H\n0.042796 0.303758 0.120666 H\n0.457204 0.303758 0.620666 H\n0.957204 0.696242 0.879334 H\n0.434174 0.783671 0.298997 H\n0.934174 0.216329 0.201003 H\n0.565826 0.216329 0.701003 H\n0.065826 0.783671 0.798997 H\n0.578896 0.815634 0.267107 H\n0.078896 0.184366 0.232893 H\n0.421104 0.184366 0.732893 H\n0.033574 0.960919 0.880346 H\n0.562478 0.729004 0.056385 C\n0.937522 0.729004 0.556385 C\n0.437522 0.270996 0.943615 C\n0.062478 0.270996 0.443615 C\n0.981246 0.804223 0.818170 C\n0.481246 0.195777 0.681830 C\n0.018754 0.195777 0.181830 C\n0.518754 0.804223 0.318170 C\n0.013601 0.129127 0.750457 C\n0.513601 0.870873 0.749543 C\n0.986399 0.870873 0.249543 C\n0.486399 0.129127 0.250457 C\n0.213462 0.454159 0.345577 C\n0.286538 0.454159 0.845577 C\n0.786538 0.545841 0.654423 C\n0.713462 0.545841 0.154423 C\n0.791669 0.556488 0.409858 Br\n0.291669 0.443512 0.090142 Br\n0.208331 0.443512 0.590142 Br\n0.708331 0.556488 0.909858 Br\n0.001523 0.276561 0.940435 Br\n0.501523 0.723439 0.559565 Br\n0.998477 0.723439 0.059565 Br\n0.498477 0.276561 0.440435 Br\n0.722261 0.104870 0.862024 Br\n0.222261 0.895130 0.637976 Br\n0.277739 0.895130 0.137976 Br\n0.777739 0.104870 0.362024 Br\n0.761803 0.062196 0.606746 Br\n0.238197 0.937804 0.393254 Br\n0.738197 0.062196 0.106746 Br\n0.261803 0.937804 0.893254 Br\n0.980163 0.972770 0.829846 N\n0.480163 0.027230 0.670154 N\n0.019837 0.027230 0.170154 N\n0.519837 0.972770 0.329846 N\n0.684921 0.695346 0.070722 N\n0.815079 0.695346 0.570722 N\n0.315079 0.304654 0.929278 N\n0.184921 0.304654 0.429278 N\n",
"nsites": 108,
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"elements": [
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"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-Mn-N",
"density": 2.0286707150596226,
"density_atomic": 0.0706730331951136,
"volume": 1528.1642108360395,
"volume_molar": 8.521129613008284,
"formula_full": "Mn4 H64 C16 Br16 N8",
"formula_reduced": "MnH16C4(Br2N)2",
"formula_anonymous": "AB2C4D4E16",
"energy": -545.60001976,
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"updated_at": "2021-11-28T01:35:38.930000Z",
"spacegroup": 14
},
{
"id": "mp-1202883",
"created_at": "2022-09-04T14:42:15.109633Z",
"structure_string": "Mg4 B8 H28\n1.0\n7.881885 -0.122093 0.106065\n-0.123896 8.348030 -0.026753\n0.055529 -0.032118 10.179923\nMg B H\n4 8 28\ndirect\n0.171872 0.440190 0.267263 Mg\n0.585752 0.850943 0.843180 Mg\n0.686565 0.393845 0.018515 Mg\n0.974400 0.749360 0.788229 Mg\n0.775069 0.679516 0.961967 B\n0.617891 0.118528 0.943948 B\n0.422085 0.439996 0.141287 B\n0.731366 0.584088 0.829833 B\n0.949640 0.357165 0.133624 B\n0.136000 0.517490 0.465723 B\n0.827955 0.930720 0.659065 B\n0.274160 0.788921 0.824429 B\n0.483065 0.070411 0.897045 H\n0.352514 0.316287 0.185537 H\n0.591893 0.555304 0.785803 H\n0.934382 0.294441 0.025963 H\n0.037313 0.580767 0.388226 H\n0.884909 0.968373 0.767813 H\n0.346805 0.775129 0.929085 H\n0.589582 0.159477 0.057831 H\n0.920955 0.718961 0.992450 H\n0.348821 0.564958 0.167033 H\n0.103880 0.554613 0.577107 H\n0.818547 0.393714 0.190475 H\n0.365848 0.821918 0.728873 H\n0.672310 0.904017 0.668240 H\n0.727043 0.017879 0.948589 H\n0.424060 0.426198 0.021651 H\n0.842331 0.540914 0.750750 H\n0.671609 0.226445 0.870550 H\n0.673393 0.735357 0.040200 H\n0.558579 0.451422 0.194447 H\n0.017246 0.259823 0.204678 H\n0.119951 0.368903 0.452163 H\n0.890159 0.807960 0.612540 H\n0.174332 0.898554 0.838309 H\n0.032452 0.483058 0.115196 H\n0.282319 0.557117 0.431986 H\n0.206931 0.656266 0.799682 H\n0.853978 0.040974 0.584724 H\n",
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"formula_full": "Mg4 B8 H28",
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},
{
"id": "mp-30284",
"created_at": "2022-09-04T14:42:18.560938Z",
"structure_string": "Hg2 As2 O6\n1.0\n2.479360 -4.294377 0.000000\n2.479360 4.294377 0.000000\n0.000000 0.000000 7.776211\nHg As O\n2 2 6\ndirect\n0.000000 0.000000 0.832510 Hg\n0.000000 0.000000 0.167490 Hg\n0.333333 0.666667 0.500000 As\n0.666667 0.333333 0.500000 As\n0.380228 0.000000 0.634760 O\n0.000000 0.380228 0.634760 O\n0.619772 0.619772 0.634760 O\n0.000000 0.619772 0.365240 O\n0.380228 0.380228 0.365240 O\n0.619772 0.000000 0.365240 O\n",
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"volume": 165.5914047645812,
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"formula_full": "Hg2 As2 O6",
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"formula_anonymous": "ABC3",
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{
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{
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{
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