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{
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{
"id": "mp-1225722",
"created_at": "2022-09-04T14:43:57.208261Z",
"structure_string": "Cu5 Ge2\n1.0\n6.783842 -2.063763 0.000000\n6.783842 2.063763 0.000000\n6.156010 0.000000 3.518975\nCu Ge\n5 2\ndirect\n0.377019 0.377019 0.377019 Cu\n0.873476 0.873476 0.873476 Cu\n0.622981 0.622981 0.622981 Cu\n0.126524 0.126524 0.126524 Cu\n0.000000 0.000000 0.000000 Cu\n0.751602 0.751602 0.751602 Ge\n0.248398 0.248398 0.248398 Ge\n",
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},
{
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"created_at": "2022-09-04T14:43:57.223734Z",
"structure_string": "Ca6 Ti4 Al2 Si6 O28 F2\n1.0\n5.464222 0.000000 0.000000\n1.770179 6.880478 0.000000\n0.724731 1.498625 14.865673\nCa Ti Al Si O F\n6 4 2 6 28 2\ndirect\n0.447295 0.638148 0.609612 Ca\n0.106703 0.973490 0.279811 Ca\n0.772865 0.307828 0.941969 Ca\n0.552705 0.361852 0.390388 Ca\n0.227135 0.692172 0.058031 Ca\n0.893297 0.026510 0.720189 Ca\n0.665938 0.833878 0.169281 Ti\n0.667163 0.333208 0.167686 Ti\n0.334062 0.166122 0.830719 Ti\n0.332837 0.666792 0.832314 Ti\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.421734 0.143972 0.600653 Si\n0.088177 0.478841 0.277634 Si\n0.758403 0.810319 0.939422 Si\n0.578266 0.856028 0.399347 Si\n0.241597 0.189681 0.060578 Si\n0.911823 0.521159 0.722366 Si\n0.289053 0.981889 0.422451 O\n0.336339 0.352417 0.534643 O\n0.961452 0.328967 0.084054 O\n0.119653 0.531341 0.380227 O\n0.211085 0.011539 0.598165 O\n0.018549 0.680340 0.207619 O\n0.788915 0.988461 0.401835 O\n0.880347 0.468659 0.619773 O\n0.762029 0.061769 0.191075 O\n0.630808 0.658632 0.747060 O\n0.790806 0.868483 0.040990 O\n0.879348 0.346761 0.274820 O\n0.685057 0.011220 0.869304 O\n0.663661 0.647583 0.465357 O\n0.451036 0.321641 0.062580 O\n0.547296 0.802029 0.296130 O\n0.427378 0.391999 0.854268 O\n0.710947 0.018111 0.577549 O\n0.572622 0.608001 0.145732 O\n0.452704 0.197971 0.703870 O\n0.548964 0.678359 0.937420 O\n0.314943 0.988780 0.130696 O\n0.120652 0.653239 0.725180 O\n0.209194 0.131517 0.959010 O\n0.369192 0.341368 0.252940 O\n0.237971 0.938231 0.808925 O\n0.981451 0.319660 0.792381 O\n0.038548 0.671033 0.915946 O\n0.087828 0.727388 0.523878 F\n0.912172 0.272612 0.476122 F\n",
"nsites": 48,
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"elements": [
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"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-Ca-F-O-Si-Ti",
"density": 3.388221311943553,
"density_atomic": 0.08588349624818002,
"volume": 558.8966692889751,
"volume_molar": 7.01198835990287,
"formula_full": "Ca6 Ti4 Al2 Si6 O28 F2",
"formula_reduced": "Ca3Ti2AlSi3O14F",
"formula_anonymous": "ABC2D3E3F14",
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"updated_at": "2021-11-28T01:36:39.358000Z",
"spacegroup": 2
},
{
"id": "mp-759609",
"created_at": "2022-09-04T14:43:57.224392Z",
"structure_string": "Li5 V1 O4 F1\n1.0\n2.010329 4.727333 0.000000\n-2.010329 4.727333 0.000000\n0.000000 1.778633 5.535992\nLi V O F\n5 1 4 1\ndirect\n0.670012 0.670012 0.110904 Li\n0.695780 0.695780 0.657119 Li\n0.289976 0.289976 0.303668 Li\n0.316866 0.316866 0.855136 Li\n0.986220 0.986220 0.478493 Li\n0.976527 0.976527 0.015076 V\n0.133143 0.133143 0.147821 O\n0.490595 0.490595 0.984767 O\n0.825520 0.825520 0.313969 O\n0.854129 0.854129 0.810714 O\n0.159872 0.159872 0.648837 F\n",
"nsites": 11,
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"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.6613828536628805,
"density_atomic": 0.10454033857819134,
"volume": 105.22254040503714,
"volume_molar": 5.760590449490192,
"formula_full": "Li5 V1 O4 F1",
"formula_reduced": "Li5VO4F",
"formula_anonymous": "ABC4D5",
"energy": -67.34638763,
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"updated_at": "2021-11-28T01:36:19.904000Z",
"spacegroup": 8
},
{
"id": "mp-1077746",
"created_at": "2022-09-04T14:43:57.226031Z",
"structure_string": "Ti2 Fe2 H2\n1.0\n2.905325 0.000000 0.000000\n0.000000 4.278463 0.000000\n0.000000 0.000000 4.558154\nTi Fe H\n2 2 2\ndirect\n0.500000 0.750000 0.748845 Ti\n0.500000 0.250000 0.251155 Ti\n0.000000 0.750000 0.302847 Fe\n0.000000 0.250000 0.697153 Fe\n0.000000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 6,
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"elements": [
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"H"
],
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"density": 6.138142719391107,
"density_atomic": 0.10589604847152319,
"volume": 56.65933796966444,
"volume_molar": 5.686841810362198,
"formula_full": "Ti2 Fe2 H2",
"formula_reduced": "TiFeH",
"formula_anonymous": "ABC",
"energy": -41.76292969,
"energy_per_atom": -6.960488281666667,
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"updated_at": "2021-11-28T01:36:28.107000Z",
"spacegroup": 51
},
{
"id": "mp-1521352",
"created_at": "2022-09-04T14:43:57.464448Z",
"structure_string": "K1 Eu1 Al1 Bi1 O6\n1.0\n-0.000000 -4.007583 -4.007583\n4.007583 -0.000000 -4.007583\n4.007583 -4.007583 -0.000000\nK Eu Al Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 -0.000000 Al\n0.500000 0.500000 0.500000 Bi\n0.761620 0.238380 0.238380 O\n0.238380 0.761620 0.761620 O\n0.761620 0.238380 0.761620 O\n0.238380 0.761620 0.238380 O\n0.761620 0.761620 0.238380 O\n0.238380 0.238380 0.761620 O\n",
"nsites": 10,
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"elements": [
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"Eu",
"Al",
"Bi",
"O"
],
"chemical_system": "Al-Bi-Eu-K-O",
"density": 6.746683723154621,
"density_atomic": 0.07768236291178487,
"volume": 128.72934891740968,
"volume_molar": 7.7522625912379475,
"formula_full": "K1 Eu1 Al1 Bi1 O6",
"formula_reduced": "KEuAlBiO6",
"formula_anonymous": "ABCDE6",
"energy": -71.31171621,
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"energy_uncorrected": -67.18971621,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.867000Z",
"spacegroup": 216
},
{
"id": "mp-1228743",
"created_at": "2022-09-04T14:43:56.744646Z",
"structure_string": "Ba4 Mn2 Cu2 P8 O28\n1.0\n-0.006280 -0.019273 7.552615\n5.598014 7.514710 -1.275687\n-5.138961 7.462188 -2.132084\nBa Mn Cu P O\n4 2 2 8 28\ndirect\n0.775349 0.362926 0.568471 Ba\n0.775260 0.862927 0.068418 Ba\n0.222411 0.640072 0.425622 Ba\n0.222366 0.140076 0.925608 Ba\n0.615955 0.605899 0.797977 Mn\n0.615460 0.105850 0.297931 Mn\n0.354358 0.398325 0.203019 Cu\n0.353362 0.898390 0.702739 Cu\n0.731989 0.754038 0.456560 P\n0.731969 0.254028 0.956577 P\n0.266040 0.243059 0.539678 P\n0.266063 0.743012 0.039706 P\n0.816607 0.943085 0.660040 P\n0.816584 0.443063 0.160063 P\n0.187251 0.058333 0.345515 P\n0.187365 0.558265 0.845573 P\n0.851502 0.678909 0.395495 O\n0.851503 0.178875 0.895547 O\n0.158689 0.321886 0.606244 O\n0.158722 0.821769 0.106332 O\n0.619026 0.874025 0.324120 O\n0.619073 0.374033 0.824116 O\n0.378202 0.118657 0.669882 O\n0.378379 0.618693 0.169896 O\n0.869653 0.836646 0.570450 O\n0.869623 0.336628 0.070489 O\n0.121633 0.161256 0.429327 O\n0.121684 0.661150 0.929413 O\n0.285392 0.925898 0.477223 O\n0.285614 0.425887 0.977304 O\n0.731436 0.081485 0.531391 O\n0.731504 0.581494 0.031441 O\n0.329969 0.164246 0.249871 O\n0.330009 0.664289 0.749873 O\n0.673111 0.846391 0.755093 O\n0.673004 0.346414 0.255076 O\n0.608343 0.635985 0.556783 O\n0.608298 0.135986 0.056782 O\n0.388330 0.358234 0.433784 O\n0.388164 0.858253 0.933647 O\n0.990892 0.979476 0.761497 O\n0.990841 0.479416 0.261590 O\n0.024451 0.011365 0.241855 O\n0.024561 0.511303 0.741980 O\n",
"nsites": 44,
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"elements": [
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"P",
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],
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"density": 4.055379396860451,
"density_atomic": 0.07250574071946884,
"volume": 606.8485000413955,
"volume_molar": 8.305743380100338,
"formula_full": "Ba4 Mn2 Cu2 P8 O28",
"formula_reduced": "Ba2MnCu(P2O7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -338.19794677,
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"updated_at": "2021-11-28T01:36:09.921000Z",
"spacegroup": 1
},
{
"id": "mp-1222377",
"created_at": "2022-09-04T14:43:56.756779Z",
"structure_string": "Mg3 Zn1 H24 C8 O24\n1.0\n7.303184 0.000000 0.000000\n-0.010046 8.841862 0.000000\n-0.014781 -1.234564 9.412274\nMg Zn H C O\n3 1 24 8 24\ndirect\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.797007 0.432566 0.223249 H\n0.296995 0.567430 0.276671 H\n0.202993 0.567434 0.776751 H\n0.703005 0.432570 0.723329 H\n0.902393 0.260914 0.950377 H\n0.402940 0.738180 0.550388 H\n0.097607 0.739086 0.049623 H\n0.597060 0.261820 0.449612 H\n0.114980 0.283087 0.989230 H\n0.615188 0.715425 0.512194 H\n0.885020 0.716913 0.010770 H\n0.384812 0.284575 0.487806 H\n0.147070 0.027823 0.274205 H\n0.647182 0.971674 0.226663 H\n0.852930 0.972177 0.725795 H\n0.352818 0.028326 0.773337 H\n0.482102 0.172844 0.101998 H\n0.983355 0.828630 0.397557 H\n0.517898 0.827156 0.898002 H\n0.016645 0.171370 0.602443 H\n0.100607 0.193989 0.232767 H\n0.601095 0.807157 0.268452 H\n0.899393 0.806011 0.767233 H\n0.398905 0.192843 0.731548 H\n0.729519 0.537743 0.272656 C\n0.229446 0.462063 0.227216 C\n0.270481 0.462257 0.727344 C\n0.770554 0.537937 0.772784 C\n0.622262 0.177946 0.059515 C\n0.122980 0.822230 0.440784 C\n0.377738 0.822054 0.940485 C\n0.877020 0.177770 0.559216 C\n0.777627 0.589929 0.398558 O\n0.277536 0.409721 0.101408 O\n0.222373 0.410071 0.601442 O\n0.722464 0.590279 0.898592 O\n0.609979 0.598511 0.200217 O\n0.110078 0.401079 0.299434 O\n0.390021 0.401489 0.799783 O\n0.889922 0.598921 0.700566 O\n0.026852 0.217759 0.929343 O\n0.526643 0.784171 0.567304 O\n0.973148 0.782241 0.070657 O\n0.473357 0.215829 0.432696 O\n0.727043 0.067262 0.075685 O\n0.230801 0.931525 0.426812 O\n0.272957 0.932738 0.924315 O\n0.769199 0.068475 0.573188 O\n0.106110 0.084410 0.196570 O\n0.603195 0.916800 0.304493 O\n0.893890 0.915590 0.803430 O\n0.396805 0.083200 0.695507 O\n0.664173 0.294953 0.000103 O\n0.162438 0.704136 0.499803 O\n0.335827 0.705047 0.999897 O\n0.837562 0.295864 0.500197 O\n",
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],
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"density": 1.7556165177877268,
"density_atomic": 0.09871899241295722,
"volume": 607.7857819801328,
"volume_molar": 6.100285885018384,
"formula_full": "Mg3 Zn1 H24 C8 O24",
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"formula_anonymous": "AB3C8D24E24",
"energy": -367.3714983,
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"spacegroup": 2
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{
"id": "mp-15417",
"created_at": "2022-09-04T14:43:56.866325Z",
"structure_string": "K16 Ga8 P16\n1.0\n14.101976 0.000000 0.000000\n0.000000 8.752156 0.000000\n0.000000 5.304324 9.729086\nK Ga P\n16 8 16\ndirect\n0.117053 0.511703 0.932022 K\n0.382947 0.511703 0.432022 K\n0.882947 0.488297 0.067978 K\n0.613988 0.211510 0.973856 K\n0.628684 0.012397 0.461780 K\n0.386012 0.788490 0.026144 K\n0.886012 0.211510 0.473856 K\n0.869385 0.578697 0.598483 K\n0.369385 0.421303 0.901517 K\n0.130615 0.421303 0.401517 K\n0.630615 0.578697 0.098483 K\n0.871316 0.012397 0.961780 K\n0.371316 0.987603 0.538220 K\n0.128684 0.987603 0.038220 K\n0.617053 0.488297 0.567978 K\n0.113988 0.788490 0.526144 K\n0.558357 0.007912 0.756945 Ga\n0.058357 0.992088 0.743055 Ga\n0.441643 0.992088 0.243055 Ga\n0.783051 0.853852 0.754501 Ga\n0.283051 0.146148 0.745499 Ga\n0.216949 0.146148 0.245499 Ga\n0.716949 0.853852 0.254501 Ga\n0.941643 0.007912 0.256945 Ga\n0.535834 0.734962 0.778169 P\n0.319020 0.366609 0.217252 P\n0.819020 0.633391 0.282748 P\n0.713959 0.109125 0.724722 P\n0.213959 0.890875 0.775278 P\n0.286041 0.890875 0.275278 P\n0.786041 0.109125 0.224722 P\n0.555444 0.790799 0.257485 P\n0.055444 0.209201 0.242515 P\n0.444556 0.209201 0.742515 P\n0.680980 0.633391 0.782748 P\n0.944556 0.790799 0.757485 P\n0.964166 0.734962 0.278169 P\n0.464166 0.265038 0.221831 P\n0.035834 0.265038 0.721831 P\n0.180980 0.366609 0.717252 P\n",
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"formula_full": "K16 Ga8 P16",
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},
{
"id": "mp-9115",
"created_at": "2022-09-04T14:43:57.712268Z",
"structure_string": "Ba2 Sr1 Ir1 O6\n1.0\n0.000000 4.336708 4.336708\n4.336708 0.000000 4.336708\n4.336708 4.336708 0.000000\nBa Sr Ir O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ir\n0.724775 0.275225 0.275225 O\n0.724775 0.275225 0.724775 O\n0.275225 0.275225 0.724775 O\n0.724775 0.724775 0.275225 O\n0.275225 0.724775 0.275225 O\n0.275225 0.724775 0.724775 O\n",
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],
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"density": 6.621821156166579,
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}