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{
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"results": [
{
"id": "mp-1024040",
"created_at": "2022-09-04T14:47:21.209317Z",
"structure_string": "Ba1 Mg3 O4\n1.0\n4.841308 0.000000 -0.000000\n0.000000 4.841308 -0.000000\n0.000000 0.000000 4.841308\nBa Mg O\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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],
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"density": 4.013202973278076,
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"volume": 113.47185089838307,
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"formula_full": "Ba1 Mg3 O4",
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"spacegroup": 221
},
{
"id": "mp-19054",
"created_at": "2022-09-04T14:47:21.226302Z",
"structure_string": "Ba2 Mn2 C2 O6 F4\n1.0\n4.978432 0.000000 0.000000\n-2.489215 4.311448 0.000000\n0.000000 0.000000 10.150157\nBa Mn C O F\n2 2 2 6 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.250000 Mn\n0.666667 0.333333 0.750000 Mn\n0.333333 0.666667 0.750000 C\n0.666667 0.333333 0.250000 C\n0.873220 0.625922 0.250000 O\n0.247298 0.873220 0.750000 O\n0.752702 0.126780 0.250000 O\n0.126780 0.374078 0.750000 O\n0.374078 0.247298 0.250000 O\n0.625922 0.752702 0.750000 O\n0.333333 0.666667 0.454903 F\n0.666667 0.333333 0.954903 F\n0.333333 0.666667 0.045097 F\n0.666667 0.333333 0.545097 F\n",
"nsites": 16,
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"elements": [
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"F"
],
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"density": 4.4248023736030175,
"density_atomic": 0.07343980090231866,
"volume": 217.86551438614867,
"volume_molar": 8.200104964894951,
"formula_full": "Ba2 Mn2 C2 O6 F4",
"formula_reduced": "BaMnCO3F2",
"formula_anonymous": "ABCD2E3",
"energy": -122.67618739,
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"updated_at": "2021-11-28T01:38:06.500000Z",
"spacegroup": 176
},
{
"id": "mp-1233666",
"created_at": "2022-09-04T14:47:24.252108Z",
"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n6.385310 0.115635 -0.135080\n0.203521 9.039473 -1.181227\n-0.203521 0.226674 9.113507\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.275153 0.873124 0.619972 Ba\n0.781887 0.610178 0.844503 Ba\n0.275153 0.380028 0.126876 Ba\n0.793890 0.106662 0.893338 Ba\n0.323271 0.931527 0.068473 Ba\n0.781887 0.155497 0.389822 Ba\n0.958292 0.750785 0.249215 Mg\n0.268460 0.285965 0.714035 Sc\n0.512942 0.686070 0.313930 Sc\n0.232986 0.481087 0.518913 C\n0.686127 0.508650 0.491350 C\n0.230943 0.576841 0.423159 O\n0.642658 0.648802 0.535260 O\n0.235625 0.521420 0.660715 O\n0.235625 0.339285 0.478580 O\n0.767761 0.420836 0.579164 O\n0.642658 0.464740 0.351198 O\n0.556862 0.163543 0.138305 F\n0.286366 0.126512 0.873488 F\n0.818822 0.885467 0.114533 F\n0.556862 0.861695 0.836457 F\n0.503140 0.136316 0.631120 F\n0.494534 0.638904 0.091125 F\n0.038436 0.360081 0.864281 F\n0.503140 0.368880 0.863684 F\n0.038436 0.135719 0.639919 F\n0.986549 0.904668 0.415038 F\n0.040017 0.850970 0.839518 F\n0.040017 0.160482 0.149030 F\n0.986549 0.584962 0.095332 F\n0.494534 0.908875 0.361096 F\n",
"nsites": 31,
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"elements": [
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"Mg",
"Sc",
"C",
"O",
"F"
],
"chemical_system": "Ba-C-F-Mg-O-Sc",
"density": 4.170016568096642,
"density_atomic": 0.05879023990229201,
"volume": 527.2984095918177,
"volume_molar": 10.243436274471165,
"formula_full": "Ba6 Mg1 Sc2 C2 O6 F14",
"formula_reduced": "Ba6MgSc2C2(O3F7)2",
"formula_anonymous": "AB2C2D6E6F14",
"energy": -208.34350504,
"energy_per_atom": -6.720758227096774,
"energy_above_hull": null,
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"band_gap": 0.9074,
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"updated_at": "2021-11-28T01:38:05.165000Z",
"spacegroup": 8
},
{
"id": "mp-5391",
"created_at": "2022-09-04T14:47:21.172574Z",
"structure_string": "Mg8 Si4 O16\n1.0\n-2.881788 4.178152 5.780471\n2.881788 -4.178152 5.780471\n2.881788 4.178152 -5.780471\nMg Si O\n8 4 16\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.280210 0.250000 0.030210 Mg\n0.719790 0.750000 0.969790 Mg\n0.122440 0.122440 0.500000 Mg\n0.877560 0.377560 0.000000 Mg\n0.877560 0.877560 0.500000 Mg\n0.122440 0.622440 0.000000 Mg\n0.763859 0.380339 0.383520 Si\n0.236141 0.619661 0.616480 Si\n0.503182 0.119661 0.383520 Si\n0.496818 0.880339 0.616480 Si\n0.129959 0.383876 0.268526 O\n0.870041 0.138566 0.253916 O\n0.384650 0.116124 0.746084 O\n0.615350 0.361434 0.731474 O\n0.870041 0.616124 0.731474 O\n0.129959 0.861434 0.746084 O\n0.615350 0.883876 0.253916 O\n0.384650 0.638566 0.268526 O\n0.265585 0.010072 0.255513 O\n0.734415 0.989928 0.744487 O\n0.745442 0.489928 0.255513 O\n0.254558 0.510072 0.744487 O\n0.033977 0.250000 0.783977 O\n0.966023 0.750000 0.216023 O\n0.533711 0.250000 0.283711 O\n0.466289 0.750000 0.716289 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.3566990495861937,
"density_atomic": 0.10057465448402507,
"volume": 278.4001609913303,
"volume_molar": 5.987731989630187,
"formula_full": "Mg8 Si4 O16",
"formula_reduced": "Mg2SiO4",
"formula_anonymous": "AB2C4",
"energy": -202.47481152,
"energy_per_atom": -7.231243268571428,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:04.203000Z",
"spacegroup": 74
},
{
"id": "mp-1518051",
"created_at": "2022-09-04T14:47:24.572223Z",
"structure_string": "Ba2 Sr2 Ce2 Sb2 O12\n1.0\n6.066143 -0.004685 0.005782\n-0.009565 6.151069 0.003645\n0.001878 -0.000729 8.631987\nBa Sr Ce Sb O\n2 2 2 2 12\ndirect\n0.506066 0.525933 0.252239 Ba\n0.493934 0.474067 0.747761 Ba\n0.990885 0.035364 0.254357 Sr\n0.009115 0.964636 0.745643 Sr\n0.000000 0.500000 0.000000 Ce\n0.500000 -0.000000 0.500000 Ce\n0.500000 -0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.234868 0.199333 0.957066 O\n0.285768 0.719677 0.534140 O\n0.765132 0.800667 0.042934 O\n0.714232 0.280323 0.465860 O\n0.295624 0.738085 0.965824 O\n0.209528 0.205670 0.543538 O\n0.704376 0.261915 0.034176 O\n0.790472 0.794330 0.456462 O\n0.419269 0.994579 0.228133 O\n0.061468 0.464908 0.243180 O\n0.580731 0.005421 0.771867 O\n0.938532 0.535092 0.756820 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Ce",
"Sb",
"O"
],
"chemical_system": "Ba-Ce-O-Sb-Sr",
"density": 6.009518302208426,
"density_atomic": 0.06209499053772389,
"volume": 322.0871736480839,
"volume_molar": 9.698271483496617,
"formula_full": "Ba2 Sr2 Ce2 Sb2 O12",
"formula_reduced": "BaSrCeSbO6",
"formula_anonymous": "ABCDE6",
"energy": -146.9307385,
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"updated_at": "2021-11-28T01:38:04.164000Z",
"spacegroup": 2
},
{
"id": "mp-1201772",
"created_at": "2022-09-04T14:47:24.559055Z",
"structure_string": "Mo4 H48 C16 S8 Br8 O16\n1.0\n13.214440 0.000000 0.000000\n0.000000 8.419507 0.000000\n0.000000 8.200172 13.325395\nMo H C S Br O\n4 48 16 8 8 16\ndirect\n0.763291 0.195329 0.554495 Mo\n0.736709 0.195329 0.054495 Mo\n0.236709 0.804671 0.445505 Mo\n0.263291 0.804671 0.945505 Mo\n0.436074 0.158304 0.415890 H\n0.063926 0.158304 0.915890 H\n0.563926 0.841696 0.584110 H\n0.936074 0.841696 0.084110 H\n0.421737 0.371311 0.296787 H\n0.078263 0.371311 0.796787 H\n0.578263 0.628689 0.703213 H\n0.921737 0.628689 0.203213 H\n0.508192 0.194317 0.309270 H\n0.991808 0.194317 0.809270 H\n0.491808 0.805683 0.690730 H\n0.008192 0.805683 0.190730 H\n0.655759 0.399715 0.235713 H\n0.844241 0.399715 0.735713 H\n0.344241 0.600285 0.764287 H\n0.155759 0.600285 0.264287 H\n0.578967 0.600715 0.205966 H\n0.921033 0.600715 0.705966 H\n0.421033 0.399285 0.794034 H\n0.078967 0.399285 0.294034 H\n0.698767 0.565078 0.268581 H\n0.801233 0.565078 0.768581 H\n0.301233 0.434922 0.731419 H\n0.198767 0.434922 0.231419 H\n0.608465 0.810395 0.405655 H\n0.891535 0.810395 0.905655 H\n0.391535 0.189605 0.594345 H\n0.108465 0.189605 0.094345 H\n0.706543 0.966905 0.398354 H\n0.793457 0.966905 0.898354 H\n0.293457 0.033095 0.601646 H\n0.206543 0.033095 0.101646 H\n0.707569 0.883215 0.312985 H\n0.792431 0.883215 0.812985 H\n0.292431 0.116785 0.687015 H\n0.207569 0.116785 0.187015 H\n0.888557 0.789963 0.350536 H\n0.611443 0.789963 0.850536 H\n0.111443 0.210037 0.649464 H\n0.388557 0.210037 0.149464 H\n0.900358 0.859340 0.441236 H\n0.599642 0.859340 0.941236 H\n0.099642 0.140660 0.558764 H\n0.400358 0.140660 0.058764 H\n0.938657 0.629092 0.474669 H\n0.561343 0.629092 0.974669 H\n0.061343 0.370908 0.525331 H\n0.438657 0.370908 0.025331 H\n0.475023 0.261165 0.346921 C\n0.024977 0.261165 0.846921 C\n0.524977 0.738835 0.653079 C\n0.975023 0.738835 0.153079 C\n0.633067 0.496613 0.259190 C\n0.866933 0.496613 0.759190 C\n0.366933 0.503387 0.740810 C\n0.133067 0.503387 0.240810 C\n0.688450 0.849598 0.388943 C\n0.811550 0.849598 0.888943 C\n0.311550 0.150402 0.611057 C\n0.188450 0.150402 0.111057 C\n0.885181 0.742573 0.430454 C\n0.614819 0.742573 0.930454 C\n0.114819 0.257427 0.569546 C\n0.385181 0.257427 0.069546 C\n0.571297 0.371706 0.378941 S\n0.928703 0.371706 0.878941 S\n0.428703 0.628294 0.621059 S\n0.071297 0.628294 0.121059 S\n0.761292 0.653332 0.478659 S\n0.738708 0.653332 0.978659 S\n0.238708 0.346668 0.521341 S\n0.261292 0.346668 0.021341 S\n0.609920 0.223967 0.647897 Br\n0.890080 0.223967 0.147897 Br\n0.390080 0.776033 0.352103 Br\n0.109920 0.776033 0.852103 Br\n0.883076 0.241019 0.413905 Br\n0.616924 0.241019 0.913905 Br\n0.116924 0.758981 0.586095 Br\n0.383076 0.758981 0.086095 Br\n0.757760 0.955126 0.616236 O\n0.742240 0.955126 0.116236 O\n0.242240 0.044874 0.383764 O\n0.257760 0.044874 0.883764 O\n0.852541 0.239573 0.620531 O\n0.647459 0.239573 0.120531 O\n0.147459 0.760427 0.379469 O\n0.352541 0.760427 0.879469 O\n0.739942 0.506103 0.450150 O\n0.760058 0.506103 0.950150 O\n0.260058 0.493897 0.549850 O\n0.239942 0.493897 0.049850 O\n0.644045 0.210954 0.448046 O\n0.855955 0.210954 0.948046 O\n0.355955 0.789046 0.551954 O\n0.144045 0.789046 0.051954 O\n",
"nsites": 100,
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"elements": [
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"H",
"C",
"S",
"Br",
"O"
],
"chemical_system": "Br-C-H-Mo-O-S",
"density": 1.989252545245245,
"density_atomic": 0.06745039273787136,
"volume": 1482.5710561630729,
"volume_molar": 8.92825158691589,
"formula_full": "Mo4 H48 C16 S8 Br8 O16",
"formula_reduced": "MoH12C4S2(BrO2)2",
"formula_anonymous": "AB2C2D4E4F12",
"energy": -537.0475916600001,
"energy_per_atom": -5.370475916600001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:01.489000Z",
"spacegroup": 14
},
{
"id": "mp-1519555",
"created_at": "2022-09-04T14:47:24.159451Z",
"structure_string": "Sr8 Ce4 Zr4 O24\n1.0\n8.533818 0.000000 0.000000\n0.000000 8.533818 0.000000\n0.000000 0.000000 8.533818\nSr Ce Zr O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 -0.000000 0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Ce\n0.750000 0.250000 0.250000 Ce\n0.250000 0.750000 0.250000 Ce\n0.250000 0.250000 0.750000 Ce\n0.250000 0.250000 0.250000 Zr\n0.250000 0.750000 0.750000 Zr\n0.750000 0.250000 0.750000 Zr\n0.750000 0.750000 0.250000 Zr\n0.212983 0.294331 0.492568 O\n0.212983 0.705669 0.507432 O\n0.787017 0.294331 0.507432 O\n0.787017 0.705669 0.492568 O\n0.294331 0.492568 0.212983 O\n0.705669 0.507432 0.212983 O\n0.294331 0.507432 0.787017 O\n0.705669 0.492568 0.787017 O\n0.492568 0.212983 0.294331 O\n0.507432 0.212983 0.705669 O\n0.507432 0.787017 0.294331 O\n0.492568 0.787017 0.705669 O\n0.287017 0.205669 0.007432 O\n0.287017 0.794331 0.992568 O\n0.712983 0.205669 0.992568 O\n0.712983 0.794331 0.007432 O\n0.205669 0.007432 0.287017 O\n0.794331 0.992568 0.287017 O\n0.205669 0.992568 0.712983 O\n0.794331 0.007432 0.712983 O\n0.007432 0.287017 0.205669 O\n0.992568 0.287017 0.794331 O\n0.992568 0.712983 0.205669 O\n0.007432 0.712983 0.794331 O\n",
"nsites": 40,
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"elements": [
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"Zr",
"O"
],
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"density": 5.371320296798783,
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"volume": 621.4842534328586,
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"formula_full": "Sr8 Ce4 Zr4 O24",
"formula_reduced": "Sr2CeZrO6",
"formula_anonymous": "ABC2D6",
"energy": -333.9807675100001,
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"spacegroup": 201
},
{
"id": "mp-715262",
"created_at": "2022-09-04T14:47:21.099396Z",
"structure_string": "Fe2 O2\n1.0\n-2.265717 -2.083392 0.000000\n0.000000 2.083392 2.265716\n-2.265716 4.166785 -2.265716\nFe O\n2 2\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.750000 0.250000 0.250000 O\n0.250000 0.750000 0.750000 O\n",
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"formula_full": "Fe2 O2",
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"energy": -32.72492176,
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"spacegroup": 139
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{
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{
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{
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