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{
"id": "mp-707841",
"created_at": "2022-09-04T14:44:49.648321Z",
"structure_string": "P4 H24 N4 O12\n1.0\n8.289709 0.000000 0.000000\n0.000000 6.312073 0.000000\n0.000000 4.340825 7.830425\nP H N O\n4 24 4 12\ndirect\n0.609413 0.058285 0.689467 P\n0.109413 0.941715 0.810533 P\n0.390587 0.941715 0.310533 P\n0.890587 0.058285 0.189467 P\n0.455115 0.129761 0.614423 H\n0.955115 0.870239 0.885577 H\n0.544885 0.870239 0.385577 H\n0.044885 0.129761 0.114423 H\n0.777711 0.168505 0.461810 H\n0.277711 0.831495 0.038190 H\n0.222289 0.831495 0.538190 H\n0.722289 0.168505 0.961810 H\n0.769565 0.640808 0.680668 H\n0.269565 0.359192 0.819332 H\n0.230435 0.359192 0.319332 H\n0.730435 0.640808 0.180668 H\n0.852474 0.650869 0.501443 H\n0.352474 0.349131 0.998557 H\n0.147526 0.349131 0.498557 H\n0.647526 0.650869 0.001443 H\n0.965910 0.709744 0.635335 H\n0.465910 0.290256 0.864665 H\n0.034090 0.290256 0.364665 H\n0.534090 0.709744 0.135335 H\n0.903561 0.424135 0.695216 H\n0.403561 0.575865 0.804784 H\n0.096439 0.575865 0.304784 H\n0.596439 0.424135 0.195216 H\n0.871977 0.603913 0.628367 N\n0.371977 0.396087 0.871633 N\n0.128023 0.396087 0.371633 N\n0.628023 0.603913 0.128367 N\n0.731583 0.225607 0.541610 O\n0.231583 0.774393 0.958390 O\n0.268417 0.774393 0.458390 O\n0.768417 0.225607 0.041610 O\n0.621197 0.136693 0.825554 O\n0.121197 0.863307 0.674446 O\n0.378803 0.863307 0.174446 O\n0.878803 0.136693 0.325554 O\n0.629955 0.788919 0.751118 O\n0.129955 0.211081 0.748882 O\n0.370045 0.211081 0.248882 O\n0.870045 0.788919 0.251118 O\n",
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},
{
"id": "mp-1192847",
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"structure_string": "Ho6 Zn23\n1.0\n0.000000 6.345951 6.345951\n6.345951 0.000000 6.345951\n6.345951 6.345951 0.000000\nHo Zn\n6 23\ndirect\n0.706999 0.706999 0.293001 Ho\n0.293001 0.706999 0.293001 Ho\n0.706999 0.293001 0.293001 Ho\n0.293001 0.293001 0.706999 Ho\n0.706999 0.293001 0.706999 Ho\n0.293001 0.706999 0.706999 Ho\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.877835 0.877835 0.366494 Zn\n0.877835 0.366494 0.877835 Zn\n0.366494 0.877835 0.877835 Zn\n0.877835 0.877835 0.877835 Zn\n0.122165 0.122165 0.633506 Zn\n0.122165 0.633506 0.122165 Zn\n0.633506 0.122165 0.122165 Zn\n0.122165 0.122165 0.122165 Zn\n0.671576 0.671576 0.985273 Zn\n0.671576 0.985273 0.671576 Zn\n0.985273 0.671576 0.671576 Zn\n0.671576 0.671576 0.671576 Zn\n0.328424 0.328424 0.014727 Zn\n0.328424 0.014727 0.328424 Zn\n0.014727 0.328424 0.328424 Zn\n0.328424 0.328424 0.328424 Zn\n",
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"elements": [
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"formula_full": "Ho6 Zn23",
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"spacegroup": 225
},
{
"id": "mp-4425",
"created_at": "2022-09-04T14:44:48.805190Z",
"structure_string": "Ta4 Pt6 Se16\n1.0\n3.617576 0.000000 0.000000\n0.000000 11.209041 0.000000\n0.000000 0.000000 15.444093\nTa Pt Se\n4 6 16\ndirect\n0.500000 0.694563 0.373770 Ta\n0.500000 0.305437 0.626230 Ta\n0.500000 0.194563 0.126230 Ta\n0.500000 0.805437 0.873770 Ta\n0.000000 0.849039 0.275508 Pt\n0.000000 0.150961 0.724492 Pt\n0.000000 0.349039 0.224492 Pt\n0.000000 0.650961 0.775508 Pt\n0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.500000 0.926048 0.372080 Se\n0.500000 0.073952 0.627920 Se\n0.500000 0.426048 0.127920 Se\n0.500000 0.573952 0.872080 Se\n0.500000 0.726955 0.207605 Se\n0.500000 0.273045 0.792395 Se\n0.500000 0.226955 0.292395 Se\n0.500000 0.773045 0.707605 Se\n0.000000 0.526170 0.341384 Se\n0.000000 0.473830 0.658616 Se\n0.000000 0.779700 0.997193 Se\n0.000000 0.220300 0.002807 Se\n0.000000 0.279700 0.502807 Se\n0.000000 0.720300 0.497193 Se\n0.000000 0.973830 0.841384 Se\n0.000000 0.026170 0.158616 Se\n",
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"elements": [
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"density": 8.372695892133736,
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"volume": 626.251140298956,
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"formula_full": "Ta4 Pt6 Se16",
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"energy": -163.83178186,
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"updated_at": "2021-11-28T01:36:45.914000Z",
"spacegroup": 55
},
{
"id": "mp-13108",
"created_at": "2022-09-04T14:44:48.879755Z",
"structure_string": "Sr1 Hf1 O3\n1.0\n4.138109 0.000000 0.000000\n0.000000 4.138109 0.000000\n0.000000 0.000000 4.146736\nSr Hf O\n1 1 3\ndirect\n0.500000 0.500000 0.514816 Sr\n0.000000 0.000000 0.992819 Hf\n0.500000 0.000000 0.975217 O\n0.000000 0.500000 0.975217 O\n0.000000 0.000000 0.485932 O\n",
"nsites": 5,
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"elements": [
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"Hf",
"O"
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"density": 7.345445357839503,
"density_atomic": 0.07041412147961248,
"volume": 71.00848373784919,
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"formula_full": "Sr1 Hf1 O3",
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"formula_anonymous": "ABC3",
"energy": -45.39084267,
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"total_magnetization": 2.3e-06,
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"updated_at": "2021-11-28T01:36:39.914000Z",
"spacegroup": 99
},
{
"id": "mp-1096462",
"created_at": "2022-09-04T14:44:48.976244Z",
"structure_string": "Al1 Cd1 Rh2\n1.0\n-4.978668 5.497496 7.775054\n4.978668 -5.497496 7.775054\n4.978668 5.497496 -7.775054\nAl Cd Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Cd\n0.000000 0.226759 0.226759 Rh\n0.000000 0.773241 0.773241 Rh\n",
"nsites": 4,
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"elements": [
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"Cd",
"Rh"
],
"chemical_system": "Al-Cd-Rh",
"density": 0.6734150877811782,
"density_atomic": 0.00469914122708529,
"volume": 851.2193625815024,
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"formula_full": "Al1 Cd1 Rh2",
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"formula_anonymous": "ABC2",
"energy": -11.50408106,
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"spacegroup": 71
},
{
"id": "mp-1106357",
"created_at": "2022-09-04T14:44:49.180052Z",
"structure_string": "Tb10 Sn6\n1.0\n4.507288 -7.806852 0.000000\n4.507288 7.806852 0.000000\n0.000000 0.000000 6.610926\nTb Sn\n10 6\ndirect\n0.666667 0.333333 0.000000 Tb\n0.333333 0.666667 0.000000 Tb\n0.333333 0.666667 0.500000 Tb\n0.666667 0.333333 0.500000 Tb\n0.758897 0.758897 0.750000 Tb\n0.241103 0.000000 0.750000 Tb\n0.000000 0.241103 0.750000 Tb\n0.241103 0.241103 0.250000 Tb\n0.758897 0.000000 0.250000 Tb\n0.000000 0.758897 0.250000 Tb\n0.393837 0.393837 0.750000 Sn\n0.606163 0.000000 0.750000 Sn\n0.000000 0.606163 0.750000 Sn\n0.606163 0.606163 0.250000 Sn\n0.393837 0.000000 0.250000 Sn\n0.000000 0.393837 0.250000 Sn\n",
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"elements": [
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"density": 8.214461103790596,
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"volume": 465.2469627366956,
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"formula_full": "Tb10 Sn6",
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{
"id": "mp-1192262",
"created_at": "2022-09-04T14:44:49.589128Z",
"structure_string": "Ho6 Fe2 B14\n1.0\n1.701386 -7.801650 0.000000\n1.701386 7.801650 0.000000\n0.000000 0.000000 9.251198\nHo Fe B\n6 2 14\ndirect\n0.895086 0.104914 0.439888 Ho\n0.104914 0.895086 0.560112 Ho\n0.895086 0.104914 0.060112 Ho\n0.104914 0.895086 0.939888 Ho\n0.243249 0.756751 0.250000 Ho\n0.756751 0.243249 0.750000 Ho\n0.054172 0.945828 0.250000 Fe\n0.945828 0.054172 0.750000 Fe\n0.727526 0.272474 0.466945 B\n0.272474 0.727526 0.533055 B\n0.727526 0.272474 0.033055 B\n0.272474 0.727526 0.966945 B\n0.629938 0.370062 0.153060 B\n0.370062 0.629938 0.846940 B\n0.629938 0.370062 0.346940 B\n0.370062 0.629938 0.653060 B\n0.521480 0.478520 0.098474 B\n0.478520 0.521480 0.901526 B\n0.521480 0.478520 0.401526 B\n0.478520 0.521480 0.598474 B\n0.459155 0.540845 0.250000 B\n0.540845 0.459155 0.750000 B\n",
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{
"id": "mp-1180071",
"created_at": "2022-09-04T14:44:49.655599Z",
"structure_string": "Pb20 S2 Cl8 O24\n1.0\n9.066729 0.000000 0.000000\n2.355778 10.584605 0.000000\n1.226504 5.177118 12.020298\nPb S Cl O\n20 2 8 24\ndirect\n0.997794 0.654852 0.025900 Pb\n0.002206 0.345148 0.974100 Pb\n0.454128 0.416794 0.647744 Pb\n0.545872 0.583206 0.352256 Pb\n0.349646 0.830936 0.942947 Pb\n0.650354 0.169064 0.057053 Pb\n0.649866 0.496655 0.093436 Pb\n0.350134 0.503345 0.906564 Pb\n0.821161 0.568844 0.560165 Pb\n0.178839 0.431156 0.439835 Pb\n0.283917 0.327518 0.204842 Pb\n0.716083 0.672482 0.795158 Pb\n0.150014 0.759777 0.467655 Pb\n0.849986 0.240223 0.532345 Pb\n0.142890 0.227511 0.746028 Pb\n0.857110 0.772489 0.253972 Pb\n0.554229 0.933434 0.385025 Pb\n0.445771 0.066566 0.614975 Pb\n0.880009 0.122828 0.287589 Pb\n0.119991 0.877172 0.712411 Pb\n0.772270 0.016831 0.807984 S\n0.227730 0.983169 0.192016 S\n0.804712 0.904354 0.523003 Cl\n0.195288 0.095646 0.476997 Cl\n0.279665 0.611744 0.175711 Cl\n0.720335 0.388256 0.824289 Cl\n0.577218 0.266821 0.354778 Cl\n0.422782 0.733179 0.645222 Cl\n0.061193 0.592849 0.700750 Cl\n0.938807 0.407151 0.299250 Cl\n0.914623 0.065696 0.748637 O\n0.085377 0.934304 0.251363 O\n0.753198 0.030747 0.914956 O\n0.246802 0.969253 0.085044 O\n0.642644 0.101298 0.731191 O\n0.357356 0.898702 0.268809 O\n0.793031 0.867814 0.826738 O\n0.206969 0.132186 0.173262 O\n0.480380 0.357782 0.073712 O\n0.519620 0.642218 0.926288 O\n0.332244 0.276618 0.613895 O\n0.667756 0.723382 0.386105 O\n0.728346 0.001753 0.244669 O\n0.271654 0.998247 0.755331 O\n0.664604 0.428481 0.522195 O\n0.335396 0.571519 0.477805 O\n0.848572 0.552687 0.959502 O\n0.151428 0.447313 0.040498 O\n0.817336 0.272869 0.105249 O\n0.182664 0.727131 0.894751 O\n0.002082 0.645963 0.418305 O\n0.997918 0.354037 0.581695 O\n0.335138 0.349776 0.820019 O\n0.664862 0.650224 0.179981 O\n",
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"formula_full": "Pb20 S2 Cl8 O24",
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{
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"structure_string": "Pr2 Cu3 Ge3\n1.0\n0.000000 4.298203 0.000000\n4.225740 0.000000 0.000000\n0.000000 -2.149101 -8.598664\nPr Cu Ge\n2 3 3\ndirect\n0.153076 0.500000 0.306152 Pr\n0.365713 0.000000 0.731425 Pr\n0.788364 0.500000 0.576728 Cu\n0.004180 0.000000 0.008360 Cu\n0.583218 0.000000 0.166437 Cu\n0.927396 0.500000 0.854793 Ge\n0.514281 0.500000 0.028562 Ge\n0.723972 0.000000 0.447943 Ge\n",
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{
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],
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"formula_full": "Hf1 Mg14 B1 O15",
"formula_reduced": "HfMg14BO15",
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"updated_at": "2021-11-28T01:36:44.889000Z",
"spacegroup": 25
},
{
"id": "mp-756899",
"created_at": "2022-09-04T14:44:48.872718Z",
"structure_string": "Mn2 Fe2 P4 O16\n1.0\n5.974523 0.000000 0.000000\n0.000000 4.908038 0.000000\n0.000000 0.122640 9.871262\nMn Fe P O\n2 2 4 16\ndirect\n0.250000 0.563126 0.780877 Mn\n0.750000 0.436874 0.219123 Mn\n0.250000 0.958552 0.276166 Fe\n0.750000 0.041448 0.723834 Fe\n0.750000 0.911803 0.400547 P\n0.750000 0.582609 0.904394 P\n0.250000 0.417391 0.095606 P\n0.250000 0.088197 0.599453 P\n0.750000 0.850481 0.552808 O\n0.953822 0.775426 0.328023 O\n0.546178 0.775426 0.328023 O\n0.250000 0.774231 0.618908 O\n0.250000 0.723428 0.117214 O\n0.948901 0.733761 0.830317 O\n0.551099 0.733761 0.830317 O\n0.750000 0.650539 0.055909 O\n0.250000 0.349461 0.944091 O\n0.448901 0.266239 0.169683 O\n0.051099 0.266239 0.169683 O\n0.750000 0.276572 0.882786 O\n0.750000 0.225769 0.381092 O\n0.453822 0.224574 0.671977 O\n0.046178 0.224574 0.671977 O\n0.250000 0.149519 0.447192 O\n",
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"elements": [
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"P",
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],
"chemical_system": "Fe-Mn-O-P",
"density": 3.450371869181177,
"density_atomic": 0.08291391248643146,
"volume": 289.4568508503022,
"volume_molar": 7.263124582361857,
"formula_full": "Mn2 Fe2 P4 O16",
"formula_reduced": "MnFe(PO4)2",
"formula_anonymous": "ABC2D8",
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"band_gap": 0.7701,
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"updated_at": "2021-11-28T01:36:47.528000Z",
"spacegroup": 11
},
{
"id": "mp-27640",
"created_at": "2022-09-04T14:44:48.975519Z",
"structure_string": "Cd4 I8 O24\n1.0\n5.704017 0.000000 0.000000\n0.000000 5.924782 0.000000\n0.000000 0.000000 17.689443\nCd I O\n4 8 24\ndirect\n0.708916 0.171705 0.094092 Cd\n0.208916 0.328295 0.905908 Cd\n0.291084 0.671705 0.405908 Cd\n0.791084 0.828295 0.594092 Cd\n0.244614 0.784770 0.708289 I\n0.744614 0.715230 0.291711 I\n0.755386 0.284770 0.791711 I\n0.255386 0.215230 0.208289 I\n0.031386 0.637117 0.077323 I\n0.531386 0.862883 0.922677 I\n0.968614 0.137117 0.422677 I\n0.468614 0.362883 0.577323 I\n0.545711 0.605538 0.516048 O\n0.045711 0.894462 0.483952 O\n0.454289 0.105538 0.983952 O\n0.954289 0.394462 0.016048 O\n0.609586 0.494009 0.661477 O\n0.109586 0.005991 0.338523 O\n0.390414 0.994009 0.838523 O\n0.890414 0.505991 0.161477 O\n0.717258 0.183339 0.545909 O\n0.217258 0.316661 0.454091 O\n0.282742 0.683339 0.954091 O\n0.782742 0.816661 0.045909 O\n0.046220 0.019579 0.162862 O\n0.546220 0.480421 0.837138 O\n0.953780 0.519579 0.337138 O\n0.453780 0.980421 0.662862 O\n0.361737 0.373568 0.124318 O\n0.861737 0.126432 0.875682 O\n0.638263 0.873568 0.375682 O\n0.138263 0.626432 0.624318 O\n0.516836 0.033241 0.207481 O\n0.016836 0.466759 0.792519 O\n0.483164 0.533241 0.292519 O\n0.983164 0.966759 0.707481 O\n",
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"nelements": 3,
"elements": [
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"I",
"O"
],
"chemical_system": "Cd-I-O",
"density": 5.1355509054477135,
"density_atomic": 0.06021922418211215,
"volume": 597.8157388931231,
"volume_molar": 10.000362578216095,
"formula_full": "Cd4 I8 O24",
"formula_reduced": "Cd(IO3)2",
"formula_anonymous": "AB2C6",
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}
]
}