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{
"id": "mp-759811",
"created_at": "2022-09-04T14:40:36.198669Z",
"structure_string": "Li4 V2 Cr2 P4 H4 O20\n1.0\n6.949215 0.000000 0.000000\n-3.376907 6.563734 0.000000\n-0.376817 -0.354800 7.957110\nLi V Cr P H O\n4 2 2 4 4 20\ndirect\n0.073059 0.822246 0.674371 Li\n0.428601 0.177179 0.825262 Li\n0.571399 0.822821 0.174738 Li\n0.926941 0.177754 0.325629 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.479116 0.767018 0.841705 P\n0.017846 0.232572 0.658387 P\n0.982154 0.767428 0.341613 P\n0.520884 0.232982 0.158295 P\n0.790505 0.659188 0.849222 H\n0.290904 0.663047 0.349326 H\n0.709096 0.336953 0.650674 H\n0.209495 0.340812 0.150778 H\n0.323123 0.658158 0.980497 O\n0.113295 0.119733 0.773228 O\n0.385334 0.879528 0.725587 O\n0.686791 0.926039 0.941072 O\n0.189089 0.927938 0.441035 O\n0.534296 0.618859 0.738716 O\n0.175114 0.342822 0.519671 O\n0.034398 0.618713 0.238128 O\n0.943203 0.722595 0.895396 O\n0.444425 0.728203 0.392931 O\n0.555575 0.271797 0.607069 O\n0.056797 0.277405 0.104604 O\n0.965602 0.381287 0.761872 O\n0.824886 0.657178 0.480329 O\n0.465704 0.381141 0.261284 O\n0.810911 0.072062 0.558965 O\n0.313209 0.073961 0.058928 O\n0.614666 0.120472 0.274413 O\n0.886705 0.880267 0.226772 O\n0.676877 0.341842 0.019503 O\n",
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},
{
"id": "mp-1205271",
"created_at": "2022-09-04T14:40:36.225900Z",
"structure_string": "Na8 Cu4 P16 H72 N16 O60\n1.0\n6.445836 0.000000 0.000000\n0.000000 14.723626 0.000000\n0.000000 0.000000 19.054994\nNa Cu P H N O\n8 4 16 72 16 60\ndirect\n0.704279 0.250000 0.748160 Na\n0.204279 0.250000 0.751840 Na\n0.295721 0.750000 0.251840 Na\n0.795721 0.750000 0.248160 Na\n0.671046 0.250000 0.336796 Na\n0.171046 0.250000 0.163204 Na\n0.328954 0.750000 0.663204 Na\n0.828954 0.750000 0.836796 Na\n0.499580 0.250000 0.027841 Cu\n0.999580 0.250000 0.472159 Cu\n0.500420 0.750000 0.972159 Cu\n0.000420 0.750000 0.527841 Cu\n0.548874 0.060769 0.107098 P\n0.048874 0.439231 0.392902 P\n0.451126 0.560769 0.892902 P\n0.951126 0.939231 0.607098 P\n0.451126 0.939231 0.892902 P\n0.951126 0.560769 0.607098 P\n0.548874 0.439231 0.107098 P\n0.048874 0.060769 0.392902 P\n0.724828 0.081247 0.961672 P\n0.224828 0.418753 0.538328 P\n0.275172 0.581247 0.038328 P\n0.775172 0.918753 0.461672 P\n0.275172 0.918753 0.038328 P\n0.775172 0.581247 0.461672 P\n0.724828 0.418753 0.961672 P\n0.224828 0.081247 0.538328 P\n0.817224 0.515664 0.052305 H\n0.317224 0.984336 0.447695 H\n0.182776 0.015664 0.947695 H\n0.682776 0.484336 0.552305 H\n0.182776 0.484336 0.947695 H\n0.682776 0.015664 0.552305 H\n0.817224 0.984336 0.052305 H\n0.317224 0.515664 0.447695 H\n0.713047 0.021774 0.370984 H\n0.213047 0.478226 0.129016 H\n0.286953 0.521774 0.629016 H\n0.786953 0.978226 0.870984 H\n0.286953 0.978226 0.629016 H\n0.786953 0.521774 0.870984 H\n0.713047 0.478226 0.370984 H\n0.213047 0.021774 0.129016 H\n0.578987 0.586536 0.193602 H\n0.078987 0.913464 0.306398 H\n0.421013 0.086536 0.806398 H\n0.921013 0.413464 0.693602 H\n0.421013 0.413464 0.806398 H\n0.921013 0.086536 0.693602 H\n0.578987 0.913464 0.193602 H\n0.078987 0.586536 0.306398 H\n0.524099 0.663282 0.141694 H\n0.024099 0.836718 0.358306 H\n0.475901 0.163282 0.858306 H\n0.975901 0.336718 0.641694 H\n0.475901 0.336718 0.858306 H\n0.975901 0.163282 0.641694 H\n0.524099 0.836718 0.141694 H\n0.024099 0.663282 0.358306 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H\n0.218826 0.301456 0.310322 H\n0.281174 0.698544 0.810322 H\n0.781174 0.801456 0.689678 H\n0.281174 0.801456 0.810322 H\n0.781174 0.698544 0.689678 H\n0.718826 0.301456 0.189678 H\n0.218826 0.198544 0.310322 H\n0.711526 0.035408 0.042484 N\n0.211526 0.464592 0.457516 N\n0.288474 0.535408 0.957516 N\n0.788474 0.964592 0.542484 N\n0.288474 0.964592 0.957516 N\n0.788474 0.535408 0.542484 N\n0.711526 0.464592 0.042484 N\n0.211526 0.035408 0.457516 N\n0.831370 0.001168 0.405144 N\n0.331370 0.498832 0.094856 N\n0.168630 0.501168 0.594856 N\n0.668630 0.998832 0.905144 N\n0.168630 0.998832 0.594856 N\n0.668630 0.501168 0.905144 N\n0.831370 0.498832 0.405144 N\n0.331370 0.001168 0.094856 N\n0.651520 0.032600 0.175816 O\n0.151520 0.467400 0.324184 O\n0.348480 0.532600 0.824184 O\n0.848480 0.967400 0.675816 O\n0.348480 0.967400 0.824184 O\n0.848480 0.532600 0.675816 O\n0.651520 0.467400 0.175816 O\n0.151520 0.032600 0.324184 O\n0.992822 0.161685 0.393823 O\n0.492822 0.338315 0.106177 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O\n0.545440 0.750000 0.344252 O\n0.632706 0.250000 0.469562 O\n0.132706 0.250000 0.030438 O\n0.367294 0.750000 0.530438 O\n0.867294 0.750000 0.969562 O\n0.563465 0.083935 0.310976 O\n0.063465 0.416065 0.189024 O\n0.436535 0.583935 0.689024 O\n0.936535 0.916065 0.810976 O\n0.436535 0.916065 0.689024 O\n0.936535 0.583935 0.810976 O\n0.563465 0.416065 0.310976 O\n0.063465 0.083935 0.189024 O\n0.788874 0.250000 0.211950 O\n0.288874 0.250000 0.288050 O\n0.211126 0.750000 0.788050 O\n0.711126 0.750000 0.711950 O\n",
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"elements": [
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],
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"formula_full": "Na8 Cu4 P16 H72 N16 O60",
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{
"id": "mp-1203390",
"created_at": "2022-09-04T14:39:29.159321Z",
"structure_string": "Na4 Sm4 P8 H16 C4 O28\n1.0\n15.286344 0.000000 0.000000\n0.000000 6.746062 0.000000\n0.000000 0.130812 6.785863\nNa Sm P H C O\n4 4 8 16 4 28\ndirect\n0.027333 0.865102 0.196135 Na\n0.527333 0.634898 0.803865 Na\n0.972667 0.134898 0.803865 Na\n0.472667 0.365102 0.196135 Na\n0.900371 0.398645 0.326069 Sm\n0.400371 0.101355 0.673931 Sm\n0.099629 0.601355 0.673931 Sm\n0.599629 0.898645 0.326069 Sm\n0.095215 0.367480 0.179292 P\n0.595215 0.132520 0.820708 P\n0.904785 0.632520 0.820708 P\n0.404785 0.867480 0.179292 P\n0.840001 0.893943 0.468748 P\n0.340001 0.606057 0.531252 P\n0.159999 0.106057 0.531252 P\n0.659999 0.393943 0.468748 P\n0.797928 0.890505 0.812490 H\n0.297928 0.609495 0.187510 H\n0.202072 0.109495 0.187510 H\n0.702072 0.390505 0.812490 H\n0.789372 0.071217 0.132838 H\n0.289372 0.428783 0.867162 H\n0.210628 0.928783 0.867162 H\n0.710628 0.571217 0.132838 H\n0.811343 0.256397 0.992388 H\n0.311343 0.243603 0.007612 H\n0.188657 0.743603 0.007612 H\n0.688657 0.756397 0.992388 H\n0.761308 0.676811 0.684468 H\n0.261308 0.823189 0.315532 H\n0.238692 0.323189 0.315532 H\n0.738692 0.176811 0.684468 H\n0.817248 0.776096 0.707554 C\n0.317248 0.723904 0.292446 C\n0.182752 0.223904 0.292446 C\n0.682752 0.276096 0.707554 C\n0.898726 0.752250 0.354555 O\n0.398726 0.747750 0.645445 O\n0.101274 0.247750 0.645445 O\n0.601274 0.252250 0.354555 O\n0.939283 0.476051 0.672542 O\n0.439283 0.023949 0.327458 O\n0.060717 0.523949 0.327458 O\n0.560717 0.976051 0.672542 O\n0.865786 0.531227 0.004424 O\n0.365786 0.968773 0.995576 O\n0.134214 0.468773 0.995576 O\n0.634214 0.031227 0.004424 O\n0.749931 0.427938 0.369248 O\n0.249931 0.072062 0.630752 O\n0.250069 0.572062 0.630752 O\n0.750069 0.927938 0.369248 O\n0.837435 0.146818 0.069595 O\n0.337435 0.353182 0.930405 O\n0.162565 0.853182 0.930405 O\n0.662565 0.646818 0.069595 O\n0.016901 0.228474 0.138348 O\n0.516901 0.271526 0.861652 O\n0.983099 0.771526 0.861652 O\n0.483099 0.728474 0.138348 O\n0.886551 0.093317 0.505830 O\n0.386551 0.406683 0.494170 O\n0.113449 0.906683 0.494170 O\n0.613449 0.593317 0.505830 O\n",
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"formula_full": "Na4 Sm4 P8 H16 C4 O28",
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"spacegroup": 14
},
{
"id": "mp-1218790",
"created_at": "2022-09-04T14:39:30.117172Z",
"structure_string": "Sr4 Y2 Ga1 Cu5 Pb4 O16\n1.0\n2.731169 16.034380 0.000000\n-2.731169 16.034380 0.000000\n0.000000 0.875474 5.416548\nSr Y Ga Cu Pb O\n4 2 1 5 4 16\ndirect\n0.890403 0.890403 0.107018 Sr\n0.390435 0.390435 0.607269 Sr\n0.609538 0.609538 0.392979 Sr\n0.109465 0.109465 0.893541 Sr\n0.498523 0.498523 0.501850 Y\n0.998509 0.998509 0.001429 Y\n0.058372 0.058372 0.442094 Ga\n0.749848 0.749848 0.249724 Cu\n0.249843 0.249843 0.752022 Cu\n0.948509 0.948509 0.551143 Cu\n0.449091 0.449091 0.050683 Cu\n0.552788 0.552788 0.947472 Cu\n0.305688 0.305688 0.200265 Pb\n0.805966 0.805966 0.698066 Pb\n0.193672 0.193672 0.298216 Pb\n0.694504 0.694504 0.801816 Pb\n0.373477 0.373477 0.121678 O\n0.874024 0.874024 0.621708 O\n0.121079 0.121079 0.382100 O\n0.625886 0.625886 0.878540 O\n0.203729 0.703754 0.295530 O\n0.702972 0.204523 0.796360 O\n0.802986 0.290281 0.210463 O\n0.289756 0.803632 0.696480 O\n0.803632 0.289756 0.696480 O\n0.290281 0.802986 0.210463 O\n0.204523 0.702972 0.796360 O\n0.703754 0.203729 0.295530 O\n0.807615 0.807615 0.142992 O\n0.307521 0.307521 0.641406 O\n0.691795 0.691795 0.355092 O\n0.191814 0.191814 0.863228 O\n",
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"chemical_system": "Cu-Ga-O-Pb-Sr-Y",
"density": 7.002319700465048,
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"volume": 474.40945711660584,
"volume_molar": 8.928001651973076,
"formula_full": "Sr4 Y2 Ga1 Cu5 Pb4 O16",
"formula_reduced": "Sr4Y2GaCu5(PbO4)4",
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"energy": -204.99612898,
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"spacegroup": 8
},
{
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"structure_string": "H16 Au2 C4 S4 N8 Cl2\n1.0\n8.000686 4.565124 0.000000\n-8.000686 4.565124 0.000000\n0.000000 2.577751 7.174980\nH Au C S N Cl\n16 2 4 4 8 2\ndirect\n0.676828 0.522310 0.953067 H\n0.477690 0.323172 0.546933 H\n0.323172 0.477690 0.046933 H\n0.522310 0.676828 0.453067 H\n0.707957 0.685313 0.764260 H\n0.314687 0.292043 0.735740 H\n0.292043 0.314687 0.235740 H\n0.685313 0.707957 0.264260 H\n0.839559 0.401220 0.925733 H\n0.598780 0.160441 0.574267 H\n0.160441 0.598780 0.074267 H\n0.401220 0.839559 0.425733 H\n0.041398 0.516763 0.748348 H\n0.483237 0.958602 0.751652 H\n0.958602 0.483237 0.251652 H\n0.516763 0.041398 0.248348 H\n0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.888721 0.615358 0.728885 C\n0.384642 0.111279 0.771115 C\n0.111279 0.384642 0.271115 C\n0.615358 0.888721 0.228885 C\n0.035276 0.768501 0.516741 S\n0.231499 0.964724 0.983259 S\n0.964724 0.231499 0.483259 S\n0.768501 0.035276 0.016741 S\n0.745235 0.605685 0.819228 N\n0.394315 0.254765 0.680772 N\n0.254765 0.394315 0.180772 N\n0.605685 0.745235 0.319228 N\n0.921534 0.496780 0.801698 N\n0.503220 0.078466 0.698302 N\n0.078466 0.503220 0.198302 N\n0.496780 0.921534 0.301698 N\n0.371964 0.628036 0.750000 Cl\n0.628036 0.371964 0.250000 Cl\n",
"nsites": 36,
"nelements": 6,
"elements": [
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"Au",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "Au-C-Cl-H-N-S",
"density": 2.437401536362766,
"density_atomic": 0.06868659784021279,
"volume": 524.1197137722213,
"volume_molar": 8.767563031742299,
"formula_full": "H16 Au2 C4 S4 N8 Cl2",
"formula_reduced": "H8AuC2S2N4Cl",
"formula_anonymous": "ABC2D2E4F8",
"energy": -200.90830522,
"energy_per_atom": -5.580786256111111,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -194.78030522,
"band_gap": 3.3228,
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"total_magnetization": 0.0004423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.910000Z",
"spacegroup": 15
},
{
"id": "mp-562139",
"created_at": "2022-09-04T14:39:35.260682Z",
"structure_string": "Li1 Co1 H24 C8 N8 O12\n1.0\n4.533280 -7.851871 0.000000\n4.533280 7.851871 0.000000\n0.000000 0.000000 7.186449\nLi Co H C N O\n1 1 24 8 8 12\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.355741 0.910538 0.658860 H\n0.267228 0.732772 0.382319 H\n0.554797 0.910538 0.658860 H\n0.577141 0.422859 0.137480 H\n0.445203 0.089462 0.341140 H\n0.910538 0.554797 0.341140 H\n0.554797 0.644259 0.658860 H\n0.355741 0.445203 0.658860 H\n0.910538 0.355741 0.341140 H\n0.732772 0.267228 0.617681 H\n0.845719 0.422859 0.137480 H\n0.445203 0.355741 0.341140 H\n0.089462 0.644259 0.658860 H\n0.644259 0.554797 0.341140 H\n0.422859 0.577141 0.862520 H\n0.154281 0.577141 0.862520 H\n0.089462 0.445203 0.658860 H\n0.267228 0.534457 0.382319 H\n0.577141 0.154281 0.137480 H\n0.465543 0.732772 0.382319 H\n0.732772 0.465543 0.617681 H\n0.534457 0.267228 0.617681 H\n0.422859 0.845719 0.862520 H\n0.644259 0.089462 0.341140 H\n0.847018 0.423509 0.289560 C\n0.576491 0.423509 0.289560 C\n0.576491 0.152982 0.289560 C\n0.152982 0.576491 0.710440 C\n0.423509 0.576491 0.710440 C\n0.423509 0.847018 0.710440 C\n0.666667 0.333333 0.568367 C\n0.333333 0.666667 0.431633 C\n0.666667 0.333333 0.359307 N\n0.893451 0.786902 0.849233 N\n0.893451 0.106549 0.849233 N\n0.786902 0.893451 0.150767 N\n0.106549 0.213098 0.150767 N\n0.333333 0.666667 0.640693 N\n0.106549 0.893451 0.150767 N\n0.213098 0.106549 0.849233 N\n0.175923 0.351845 0.067852 O\n0.894259 0.788519 0.674273 O\n0.648155 0.824077 0.067852 O\n0.175923 0.824077 0.067852 O\n0.894259 0.105741 0.674273 O\n0.105741 0.894259 0.325727 O\n0.211481 0.105741 0.674273 O\n0.788519 0.894259 0.325727 O\n0.824077 0.175923 0.932148 O\n0.824077 0.648155 0.932148 O\n0.105741 0.211481 0.325727 O\n0.351845 0.175923 0.932148 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
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"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-Li-N-O",
"density": 1.5910707278703198,
"density_atomic": 0.10555133149050418,
"volume": 511.59942027693,
"volume_molar": 5.705414299337169,
"formula_full": "Li1 Co1 H24 C8 N8 O12",
"formula_reduced": "LiCoH24C8(N2O3)4",
"formula_anonymous": "ABC8D8E12F24",
"energy": -315.17164595,
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"formation_energy": null,
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"energy_uncorrected": -305.28964595,
"band_gap": 2.5422,
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"is_magnetic": false,
"total_magnetization": 0.0006735,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.499000Z",
"spacegroup": 164
}
]
}