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{
"id": "mp-558855",
"created_at": "2022-09-04T14:45:38.027539Z",
"structure_string": "Cr8 O21\n1.0\n5.522564 0.000000 0.000000\n-1.375957 -6.543070 0.000000\n0.076694 3.239988 -11.822177\nCr O\n8 21\ndirect\n0.293124 0.665490 0.895037 Cr\n0.706876 0.334510 0.104963 Cr\n0.652298 0.127115 0.746025 Cr\n0.347702 0.872885 0.253975 Cr\n0.151797 0.143868 0.931645 Cr\n0.848203 0.856132 0.068355 Cr\n0.270477 0.264229 0.473411 Cr\n0.729523 0.735771 0.526589 Cr\n0.617647 0.956967 0.605861 O\n0.382353 0.043033 0.394139 O\n0.818286 0.783412 0.409668 O\n0.181714 0.216588 0.590332 O\n0.730171 0.368887 0.744208 O\n0.269829 0.631113 0.255792 O\n0.911841 0.160384 0.057418 O\n0.088159 0.839616 0.942582 O\n0.303821 0.615447 0.761202 O\n0.696179 0.384553 0.238798 O\n0.424597 0.212580 0.047719 O\n0.575403 0.787420 0.952281 O\n0.385282 0.088558 0.809803 O\n0.614718 0.911442 0.190197 O\n0.962185 0.711620 0.593864 O\n0.037815 0.288380 0.406136 O\n0.197506 0.445630 0.937156 O\n0.802494 0.554370 0.062844 O\n0.130849 0.931518 0.182080 O\n0.869151 0.068482 0.817920 O\n0.500000 0.500000 0.500000 O\n",
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{
"id": "mp-558297",
"created_at": "2022-09-04T14:45:37.939525Z",
"structure_string": "Na4 Ce4 Ti2 Si2 C4 O24\n1.0\n5.068863 0.000000 0.000000\n2.511670 7.196002 0.000000\n2.488930 1.978354 13.688592\nNa Ce Ti Si C O\n4 4 2 2 4 24\ndirect\n0.825575 0.862351 0.473491 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.174425 0.137649 0.526509 Na\n0.405299 0.343016 0.782729 Ce\n0.308518 0.219040 0.217866 Ce\n0.691482 0.780960 0.782134 Ce\n0.594701 0.656984 0.217271 Ce\n0.197956 0.604194 0.999688 Ti\n0.802044 0.395806 0.000312 Ti\n0.907561 0.961295 0.141615 Si\n0.092439 0.038705 0.858385 Si\n0.238215 0.792164 0.647585 C\n0.761785 0.207836 0.352415 C\n0.939090 0.398823 0.653660 C\n0.060910 0.601177 0.346340 C\n0.221912 0.956786 0.156963 O\n0.303260 0.066705 0.756272 O\n0.463137 0.809429 0.594531 O\n0.133976 0.543504 0.259777 O\n0.821608 0.599319 0.393012 O\n0.279444 0.837668 0.916306 O\n0.767140 0.334384 0.623850 O\n0.093880 0.208704 0.916145 O\n0.536863 0.190571 0.405469 O\n0.501253 0.447066 0.918351 O\n0.778088 0.043214 0.843037 O\n0.254176 0.693403 0.736099 O\n0.010696 0.129188 0.378966 O\n0.072700 0.401696 0.082443 O\n0.989304 0.870812 0.621034 O\n0.927300 0.598304 0.917557 O\n0.745824 0.306597 0.263901 O\n0.866024 0.456496 0.740223 O\n0.720556 0.162332 0.083694 O\n0.178392 0.400681 0.606988 O\n0.696740 0.933295 0.243728 O\n0.906120 0.791296 0.083855 O\n0.498747 0.552934 0.081649 O\n0.232860 0.665616 0.376150 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.111802042495023,
"density_atomic": 0.08011233376120962,
"volume": 499.29889845960264,
"volume_molar": 7.517120619591685,
"formula_full": "Na4 Ce4 Ti2 Si2 C4 O24",
"formula_reduced": "Na2Ce2TiSi(CO6)2",
"formula_anonymous": "ABC2D2E2F12",
"energy": -329.08706214,
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"updated_at": "2021-11-28T01:37:06.373000Z",
"spacegroup": 2
},
{
"id": "mp-18849",
"created_at": "2022-09-04T14:45:37.974302Z",
"structure_string": "Fe2 P2 O7\n1.0\n4.576636 0.000000 0.000000\n-0.849054 5.230625 0.000000\n-0.841678 -1.466688 5.363742\nFe P O\n2 2 7\ndirect\n0.518961 0.175894 0.798242 Fe\n0.481039 0.824106 0.201758 Fe\n0.091208 0.287210 0.288539 P\n0.908792 0.712790 0.711461 P\n0.788188 0.120096 0.130938 O\n0.273551 0.439711 0.140899 O\n0.277349 0.124428 0.420595 O\n0.000000 0.500000 0.500000 O\n0.211812 0.879904 0.869062 O\n0.726449 0.560289 0.859101 O\n0.722651 0.875572 0.579405 O\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "Fe-O-P",
"density": 3.693942525701894,
"density_atomic": 0.08566922689488324,
"volume": 128.4008318821072,
"volume_molar": 7.02952621177405,
"formula_full": "Fe2 P2 O7",
"formula_reduced": "Fe2P2O7",
"formula_anonymous": "A2B2C7",
"energy": -88.50406046999998,
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"energy_uncorrected": -79.18306047,
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{
"id": "mp-1189702",
"created_at": "2022-09-04T14:45:38.447003Z",
"structure_string": "Zn2 Cu4 Si2 S8\n1.0\n6.406404 0.000000 0.000000\n0.000000 6.146093 0.000000\n0.000000 6.143362 7.435012\nZn Cu Si S\n2 4 2 8\ndirect\n0.324688 0.853912 0.729054 Zn\n0.675312 0.853912 0.229054 Zn\n0.327429 0.355964 0.222912 Cu\n0.672571 0.355964 0.722912 Cu\n0.152606 0.109748 0.974437 Cu\n0.847394 0.109748 0.474437 Cu\n0.825677 0.610064 0.975749 Si\n0.174323 0.610064 0.475749 Si\n0.329337 0.484722 0.715502 S\n0.670663 0.484722 0.215502 S\n0.326700 0.969330 0.235970 S\n0.673300 0.969330 0.735970 S\n0.823307 0.263739 0.971390 S\n0.176693 0.263739 0.471390 S\n0.140499 0.730021 0.979386 S\n0.859501 0.730021 0.479386 S\n",
"nsites": 16,
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"elements": [
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"Si",
"S"
],
"chemical_system": "Cu-S-Si-Zn",
"density": 3.9574764504301654,
"density_atomic": 0.05465436573876846,
"volume": 292.7488002783752,
"volume_molar": 11.018590516234392,
"formula_full": "Zn2 Cu4 Si2 S8",
"formula_reduced": "ZnCu2SiS4",
"formula_anonymous": "ABC2D4",
"energy": -75.69453921,
"energy_per_atom": -4.730908700625,
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"updated_at": "2021-11-28T01:37:05.390000Z",
"spacegroup": 7
},
{
"id": "mp-19442",
"created_at": "2022-09-04T14:45:38.488440Z",
"structure_string": "Mn1 Ni6 O8\n1.0\n1.716684 4.845310 2.973315\n-5.149939 0.000108 2.973319\n3.433245 -4.845407 -0.000015\nMn Ni O\n1 6 8\ndirect\n0.999999 0.999999 0.999999 Mn\n0.000000 0.500000 0.000001 Ni\n0.499999 0.500000 0.500000 Ni\n0.500000 0.000001 0.500001 Ni\n0.000000 0.499999 0.499999 Ni\n0.500001 0.000001 0.000001 Ni\n0.000001 0.000001 0.500000 Ni\n0.250172 0.749828 0.499656 O\n0.749828 0.250172 0.500345 O\n0.770334 0.770203 0.999869 O\n0.229796 0.229665 0.459330 O\n0.770202 0.770334 0.540668 O\n0.229665 0.770335 0.000130 O\n0.770335 0.229665 0.999870 O\n0.229665 0.229797 0.000131 O\n",
"nsites": 15,
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"elements": [
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"Ni",
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],
"chemical_system": "Mn-Ni-O",
"density": 5.988016322351987,
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"volume": 148.38702067246322,
"volume_molar": 5.957383502977356,
"formula_full": "Mn1 Ni6 O8",
"formula_reduced": "Mn(Ni3O4)2",
"formula_anonymous": "AB6C8",
"energy": -103.84800558,
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"band_gap": 1.4245,
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"updated_at": "2021-11-28T01:37:06.379000Z",
"spacegroup": 225
},
{
"id": "mp-555021",
"created_at": "2022-09-04T14:45:38.005127Z",
"structure_string": "Te4 Pb4 O12\n1.0\n5.430694 0.000000 0.000000\n0.000000 5.430694 0.000000\n0.000000 0.000000 12.176899\nTe Pb O\n4 4 12\ndirect\n0.250272 0.255131 0.490152 Te\n0.255131 0.749728 0.240152 Te\n0.749728 0.744869 0.990152 Te\n0.744869 0.250272 0.740152 Te\n0.755730 0.241301 0.249662 Pb\n0.241301 0.244270 0.999662 Pb\n0.244270 0.758699 0.749662 Pb\n0.758699 0.755730 0.499662 Pb\n0.392117 0.020655 0.587831 O\n0.520379 0.124609 0.845602 O\n0.479621 0.875391 0.345602 O\n0.120297 0.064462 0.201953 O\n0.064462 0.879703 0.951953 O\n0.020655 0.607883 0.337831 O\n0.124609 0.479621 0.595602 O\n0.875391 0.520379 0.095602 O\n0.979345 0.392117 0.837831 O\n0.607883 0.979345 0.087831 O\n0.879703 0.935538 0.701953 O\n0.935538 0.120297 0.451953 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "O-Pb-Te",
"density": 7.079973086772138,
"density_atomic": 0.055690693582529656,
"volume": 359.1264305293921,
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"formula_full": "Te4 Pb4 O12",
"formula_reduced": "TePbO3",
"formula_anonymous": "ABC3",
"energy": -117.7627949,
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"updated_at": "2021-11-28T01:37:16.683000Z",
"spacegroup": 76
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{
"id": "mp-559757",
"created_at": "2022-09-04T14:45:38.012786Z",
"structure_string": "Ba6 Cu4 Cl4 O8\n1.0\n6.053082 0.000000 0.000000\n0.000000 6.653631 0.000000\n0.000000 0.000000 10.734168\nBa Cu Cl O\n6 4 4 8\ndirect\n0.500000 0.250000 0.553076 Ba\n0.000000 0.250000 0.788619 Ba\n0.000000 0.750000 0.211381 Ba\n0.500000 0.750000 0.446924 Ba\n0.500000 0.750000 0.796605 Ba\n0.500000 0.250000 0.203395 Ba\n0.000000 0.750000 0.668221 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.250000 0.331779 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.250000 0.086436 Cl\n0.500000 0.750000 0.115651 Cl\n0.500000 0.250000 0.884349 Cl\n0.000000 0.750000 0.913564 Cl\n0.777984 0.969587 0.638959 O\n0.777984 0.530413 0.638959 O\n0.222016 0.469587 0.361041 O\n0.777984 0.469587 0.361041 O\n0.222016 0.969587 0.638959 O\n0.777984 0.030413 0.361041 O\n0.222016 0.530413 0.638959 O\n0.222016 0.030413 0.361041 O\n",
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"volume": 432.3183375489634,
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"formula_full": "Ba6 Cu4 Cl4 O8",
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"updated_at": "2021-11-28T01:37:08.467000Z",
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{
"id": "mp-1195057",
"created_at": "2022-09-04T14:45:38.027760Z",
"structure_string": "K6 Ba6 Li4 Al8 B12 O40 F2\n1.0\n4.433827 -7.679613 0.000000\n4.433827 7.679613 0.000000\n0.000000 0.000000 16.689833\nK Ba Li Al B O F\n6 6 4 8 12 40 2\ndirect\n0.000000 0.294717 0.500000 K\n0.705283 0.705283 0.500000 K\n0.294717 0.000000 0.500000 K\n0.000000 0.294717 0.000000 K\n0.705283 0.705283 0.000000 K\n0.294717 0.000000 0.000000 K\n0.987842 0.303901 0.250000 Ba\n0.696099 0.683941 0.250000 Ba\n0.316059 0.012158 0.250000 Ba\n0.303901 0.987842 0.750000 Ba\n0.683941 0.696099 0.750000 Ba\n0.012158 0.316059 0.750000 Ba\n0.000000 0.000000 0.113364 Li\n0.000000 0.000000 0.386636 Li\n0.000000 0.000000 0.613364 Li\n0.000000 0.000000 0.886636 Li\n0.666667 0.333333 0.103406 Al\n0.666667 0.333333 0.396594 Al\n0.333333 0.666667 0.603406 Al\n0.333333 0.666667 0.896594 Al\n0.333333 0.666667 0.104071 Al\n0.333333 0.666667 0.395929 Al\n0.666667 0.333333 0.604071 Al\n0.666667 0.333333 0.895929 Al\n0.649624 0.994529 0.141778 B\n0.005471 0.655095 0.141778 B\n0.344905 0.350376 0.141778 B\n0.649624 0.994529 0.358222 B\n0.005471 0.655095 0.358222 B\n0.344905 0.350376 0.358222 B\n0.994529 0.649624 0.641778 B\n0.655095 0.005471 0.641778 B\n0.350376 0.344905 0.641778 B\n0.994529 0.649624 0.858222 B\n0.655095 0.005471 0.858222 B\n0.350376 0.344905 0.858222 B\n0.468302 0.882515 0.140474 O\n0.117485 0.585787 0.140474 O\n0.414213 0.531698 0.140474 O\n0.468302 0.882515 0.359526 O\n0.117485 0.585787 0.359526 O\n0.414213 0.531698 0.359526 O\n0.882515 0.468302 0.640474 O\n0.585787 0.117485 0.640474 O\n0.531698 0.414213 0.640474 O\n0.882515 0.468302 0.859526 O\n0.585787 0.117485 0.859526 O\n0.531698 0.414213 0.859526 O\n0.708191 0.173415 0.143504 O\n0.826585 0.534776 0.143504 O\n0.465224 0.291809 0.143504 O\n0.708191 0.173415 0.356496 O\n0.826585 0.534776 0.356496 O\n0.465224 0.291809 0.356496 O\n0.173415 0.708191 0.643504 O\n0.534776 0.826585 0.643504 O\n0.291809 0.465224 0.643504 O\n0.173415 0.708191 0.856496 O\n0.534776 0.826585 0.856496 O\n0.291809 0.465224 0.856496 O\n0.333333 0.666667 0.000041 O\n0.333333 0.666667 0.499959 O\n0.666667 0.333333 0.500041 O\n0.666667 0.333333 0.999959 O\n0.765778 0.938555 0.146386 O\n0.061445 0.827223 0.146386 O\n0.172777 0.234222 0.146386 O\n0.765778 0.938555 0.353614 O\n0.061445 0.827223 0.353614 O\n0.172777 0.234222 0.353614 O\n0.938555 0.765778 0.646386 O\n0.827223 0.061445 0.646386 O\n0.234222 0.172777 0.646386 O\n0.938555 0.765778 0.853614 O\n0.827223 0.061445 0.853614 O\n0.234222 0.172777 0.853614 O\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
"nsites": 78,
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"elements": [
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],
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"density": 3.0825159248649654,
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"volume": 1136.5801464283777,
"volume_molar": 8.775186701042438,
"formula_full": "K6 Ba6 Li4 Al8 B12 O40 F2",
"formula_reduced": "K3Ba3Li2Al4B6O20F",
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"spacegroup": 190
},
{
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