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{
"id": "mp-1282726",
"created_at": "2022-09-04T14:41:09.187172Z",
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{
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"structure_string": "Cd6 N2 O16\n1.0\n3.519710 0.000000 0.000000\n0.000000 10.610740 0.000000\n0.000000 0.378876 10.623104\nCd N O\n6 2 16\ndirect\n0.250000 0.236382 0.350159 Cd\n0.750000 0.763618 0.649841 Cd\n0.250000 0.601422 0.890892 Cd\n0.250000 0.907195 0.891010 Cd\n0.750000 0.398578 0.109108 Cd\n0.750000 0.092805 0.108990 Cd\n0.250000 0.284437 0.650075 N\n0.750000 0.715563 0.349925 N\n0.250000 0.197149 0.568877 O\n0.750000 0.802851 0.431123 O\n0.750000 0.755772 0.882695 O\n0.250000 0.244228 0.117305 O\n0.750000 0.468678 0.910681 O\n0.750000 0.037875 0.909760 O\n0.250000 0.531322 0.089319 O\n0.250000 0.962125 0.090240 O\n0.250000 0.643139 0.685924 O\n0.250000 0.883588 0.684920 O\n0.750000 0.356861 0.314076 O\n0.750000 0.116412 0.315080 O\n0.250000 0.250484 0.763529 O\n0.750000 0.749516 0.236471 O\n0.250000 0.397298 0.614058 O\n0.750000 0.602702 0.385942 O\n",
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"formula_full": "Cd6 N2 O16",
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},
{
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"structure_string": "Fe2 H2 O4\n1.0\n1.317610 -7.554330 0.000000\n1.317610 7.554330 0.000000\n0.000000 0.000000 4.050028\nFe H O\n2 2 4\ndirect\n0.687545 0.312455 0.194867 Fe\n0.312455 0.687545 0.694867 Fe\n0.556291 0.443709 0.174666 H\n0.443709 0.556291 0.674666 H\n0.286580 0.713420 0.193557 O\n0.713420 0.286580 0.693557 O\n0.082643 0.917357 0.182910 O\n0.917357 0.082643 0.682910 O\n",
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"formula_full": "Fe2 H2 O4",
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"energy": -51.44835817,
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},
{
"id": "mp-1044218",
"created_at": "2022-09-04T14:40:31.852703Z",
"structure_string": "Ca1 Mo4 O8\n1.0\n5.815716 -3.223879 0.000000\n5.815716 3.223879 0.000000\n4.028594 0.000000 5.290215\nCa Mo O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.000000 Mo\n0.279397 0.762308 0.762308 O\n0.237692 0.237692 0.720603 O\n0.720603 0.237692 0.237692 O\n0.237692 0.720603 0.237692 O\n0.276975 0.276975 0.276975 O\n0.723025 0.723025 0.723025 O\n0.762308 0.279397 0.762308 O\n0.762308 0.762308 0.279397 O\n",
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"elements": [
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"Mo",
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],
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"density": 4.61925227054001,
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"volume": 198.37422448022454,
"volume_molar": 9.189519253659617,
"formula_full": "Ca1 Mo4 O8",
"formula_reduced": "Ca(MoO2)4",
"formula_anonymous": "AB4C8",
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{
"id": "mp-758879",
"created_at": "2022-09-04T14:44:18.047785Z",
"structure_string": "Fe2 O4 F2\n1.0\n2.444436 4.395961 0.000000\n-2.444436 4.395961 0.000000\n0.000000 2.223001 4.331465\nFe O F\n2 4 2\ndirect\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.364680 0.059418 0.126100 O\n0.940582 0.635320 0.373900 O\n0.059418 0.364680 0.626100 O\n0.635320 0.940582 0.873900 O\n0.297159 0.702841 0.750000 F\n0.702841 0.297159 0.250000 F\n",
"nsites": 8,
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"elements": [
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"density": 3.811751862315945,
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"formula_full": "Fe2 O4 F2",
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"spacegroup": 15
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{
"id": "mp-1100594",
"created_at": "2022-09-04T14:44:55.648150Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.913204 0.000000 0.000000\n0.000000 9.787858 0.000000\n0.000000 1.772894 10.166145\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.005249 0.264713 Li\n0.500000 0.999247 0.742389 Li\n0.000000 0.744114 0.379707 Li\n0.000000 0.739369 0.869768 Li\n0.500000 0.499401 0.489142 Li\n0.500000 0.489978 0.010668 Li\n0.000000 0.255938 0.130779 Li\n0.000000 0.258529 0.609611 Li\n0.000000 0.497783 0.252560 Li\n0.000000 0.997853 0.003575 Mn\n0.500000 0.740108 0.133067 Mn\n0.000000 0.007917 0.500896 Co\n0.500000 0.753005 0.624403 Co\n0.000000 0.499981 0.745887 Co\n0.500000 0.266989 0.356595 Co\n0.500000 0.251798 0.872780 Co\n0.500000 0.101953 0.062179 O\n0.500000 0.119725 0.559189 O\n0.000000 0.866892 0.172929 O\n0.000000 0.868707 0.685798 O\n0.500000 0.640072 0.296229 O\n0.500000 0.617605 0.806655 O\n0.000000 0.365781 0.927236 O\n0.000000 0.366866 0.428671 O\n0.500000 0.884254 0.447277 O\n0.500000 0.883219 0.952923 O\n0.000000 0.634861 0.568690 O\n0.000000 0.642185 0.068006 O\n0.500000 0.383611 0.689928 O\n0.500000 0.366167 0.190740 O\n0.000000 0.129624 0.320951 O\n0.000000 0.121218 0.836059 O\n",
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],
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"density": 4.141650212685413,
"density_atomic": 0.11039136942537632,
"volume": 289.8777337990335,
"volume_molar": 5.455264112898717,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.87467504,
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"spacegroup": 6
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{
"id": "mp-767358",
"created_at": "2022-09-04T14:45:40.771004Z",
"structure_string": "Mn1 V3 Sb2 P6 O24\n1.0\n7.733982 -4.368379 0.000000\n7.733982 4.368379 0.000000\n5.266594 0.000000 7.152635\nMn V Sb P O\n1 3 2 6 24\ndirect\n0.850025 0.850025 0.850025 Mn\n0.351812 0.351812 0.351812 V\n0.145515 0.145515 0.145515 V\n0.647281 0.647281 0.647281 V\n0.995387 0.995387 0.995387 Sb\n0.497387 0.497387 0.497387 Sb\n0.455906 0.750310 0.043051 P\n0.750310 0.043051 0.455906 P\n0.043051 0.455906 0.750310 P\n0.961055 0.537407 0.253985 P\n0.253985 0.961055 0.537407 P\n0.537407 0.253985 0.961055 P\n0.698270 0.884093 0.492152 O\n0.884093 0.492152 0.698270 O\n0.492152 0.698270 0.884093 O\n0.262813 0.913449 0.065433 O\n0.606029 0.797271 0.024330 O\n0.429970 0.579864 0.235924 O\n0.913449 0.065433 0.262813 O\n0.579864 0.235924 0.429970 O\n0.994317 0.383542 0.199672 O\n0.235924 0.429970 0.579864 O\n0.946933 0.730022 0.091787 O\n0.199672 0.994317 0.383542 O\n0.797271 0.024330 0.606029 O\n0.065433 0.262813 0.913449 O\n0.768741 0.559096 0.419609 O\n0.024330 0.606029 0.797271 O\n0.419609 0.768741 0.559096 O\n0.091787 0.946933 0.730022 O\n0.559096 0.419609 0.768741 O\n0.383542 0.199672 0.994317 O\n0.730022 0.091787 0.946933 O\n0.496345 0.314395 0.116843 O\n0.116843 0.496345 0.314395 O\n0.314395 0.116843 0.496345 O\n",
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"formula_full": "Mn1 V3 Sb2 P6 O24",
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"spacegroup": 146
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{
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"structure_string": "Li2 Fe2 P4 O14\n1.0\n8.236552 0.000000 0.000000\n0.000000 4.902891 0.000000\n0.000000 2.272319 6.655854\nLi Fe P O\n2 2 4 14\ndirect\n0.861462 0.823005 0.665849 Li\n0.361462 0.176995 0.334151 Li\n0.002035 0.216605 0.266373 Fe\n0.502035 0.783395 0.733627 Fe\n0.786820 0.785205 0.083822 P\n0.286820 0.214795 0.916178 P\n0.182661 0.601009 0.523612 P\n0.682661 0.398991 0.476388 P\n0.654660 0.598174 0.245165 O\n0.829594 0.051546 0.138977 O\n0.329594 0.948454 0.861023 O\n0.698048 0.860530 0.881729 O\n0.040771 0.814355 0.482703 O\n0.347048 0.753973 0.512486 O\n0.681358 0.597420 0.605297 O\n0.540771 0.185645 0.517297 O\n0.154660 0.401826 0.754835 O\n0.435703 0.402443 0.915770 O\n0.935703 0.597557 0.084230 O\n0.181358 0.402580 0.394703 O\n0.847048 0.246027 0.487514 O\n0.198048 0.139470 0.118271 O\n",
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{
"id": "mp-1379023",
"created_at": "2022-09-04T14:45:20.067719Z",
"structure_string": "Ba4 Cr4 Cu2 F28\n1.0\n2.689856 7.133838 0.000000\n-2.689856 7.133838 0.000000\n0.000000 0.264885 15.082727\nBa Cr Cu F\n4 4 2 28\ndirect\n0.752155 0.890930 0.627042 Ba\n0.890930 0.752155 0.127042 Ba\n0.247845 0.109070 0.372958 Ba\n0.109070 0.247845 0.872958 Ba\n0.853678 0.900912 0.874070 Cr\n0.146322 0.099088 0.125930 Cr\n0.900912 0.853678 0.374070 Cr\n0.099088 0.146322 0.625930 Cr\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.931569 0.061607 0.348160 F\n0.609866 0.111503 0.451442 F\n0.390134 0.888497 0.548558 F\n0.144024 0.347783 0.589508 F\n0.494379 0.376492 0.605060 F\n0.623508 0.505621 0.894940 F\n0.111503 0.609866 0.951442 F\n0.938393 0.068431 0.151840 F\n0.006927 0.646125 0.783553 F\n0.855976 0.652217 0.410492 F\n0.590904 0.157019 0.796784 F\n0.652217 0.855976 0.910492 F\n0.157019 0.590904 0.296784 F\n0.409096 0.842981 0.203216 F\n0.376492 0.494379 0.105060 F\n0.993073 0.353875 0.216447 F\n0.295038 0.874319 0.023617 F\n0.068431 0.938393 0.651840 F\n0.704962 0.125681 0.976383 F\n0.874319 0.295038 0.523617 F\n0.888497 0.390134 0.048558 F\n0.842981 0.409096 0.703216 F\n0.646125 0.006927 0.283553 F\n0.125681 0.704962 0.476383 F\n0.505621 0.623508 0.394940 F\n0.061607 0.931569 0.848160 F\n0.353875 0.993073 0.716447 F\n0.347783 0.144024 0.089508 F\n",
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{
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"created_at": "2022-09-04T14:46:24.979867Z",
"structure_string": "La2 Cr2 Fe2 O12\n1.0\n5.479120 0.000000 0.000000\n0.000000 5.333233 0.000000\n0.000000 5.261555 7.688291\nLa Cr Fe O\n2 2 2 12\ndirect\n0.212099 0.746062 0.245982 La\n0.787901 0.746062 0.745982 La\n0.730560 0.501839 0.488810 Cr\n0.269440 0.501839 0.988810 Cr\n0.749899 0.995269 0.992611 Fe\n0.250101 0.995269 0.492611 Fe\n0.250025 0.778630 0.763628 O\n0.025871 0.269997 0.982959 O\n0.013286 0.704923 0.526206 O\n0.986714 0.704923 0.026206 O\n0.974129 0.269997 0.482959 O\n0.749975 0.778630 0.263628 O\n0.743421 0.203728 0.743359 O\n0.542244 0.734020 0.529304 O\n0.513521 0.304944 0.977329 O\n0.486479 0.304944 0.477329 O\n0.457756 0.734020 0.029304 O\n0.256579 0.203728 0.243359 O\n",
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"density_atomic": 0.08012007041864548,
"volume": 224.66280803231862,
"volume_molar": 7.51639474170823,
"formula_full": "La2 Cr2 Fe2 O12",
"formula_reduced": "LaCrFeO6",
"formula_anonymous": "ABCD6",
"energy": -143.34378409,
"energy_per_atom": -7.963543560555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -126.58978409,
"band_gap": 0.5343,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.000166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.226000Z",
"spacegroup": 7
},
{
"id": "mp-1378393",
"created_at": "2022-09-04T14:42:45.152346Z",
"structure_string": "Pr2 Ni4 O12\n1.0\n5.298523 0.000000 0.000000\n-0.003703 5.478949 0.000000\n-0.081447 -0.004452 7.598942\nPr Ni O\n2 4 12\ndirect\n0.024062 0.001353 0.748325 Pr\n0.475472 0.507325 0.251862 Pr\n0.505701 0.001208 0.003576 Ni\n0.505679 0.004467 0.495255 Ni\n0.996851 0.501769 0.502885 Ni\n0.988227 0.500725 0.993373 Ni\n0.499579 0.069936 0.240686 O\n0.770163 0.211015 0.968405 O\n0.781182 0.241370 0.532169 O\n0.252089 0.270818 0.530069 O\n0.273495 0.251860 0.974193 O\n0.989656 0.461820 0.258953 O\n0.000686 0.563082 0.740244 O\n0.713412 0.734768 0.034026 O\n0.737651 0.723087 0.471177 O\n0.246793 0.771240 0.023296 O\n0.228253 0.752651 0.470615 O\n0.511049 0.952376 0.760892 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Pr",
"Ni",
"O"
],
"chemical_system": "Ni-O-Pr",
"density": 5.333764271956844,
"density_atomic": 0.08159570396394639,
"volume": 220.59984932482993,
"volume_molar": 7.380463023716205,
"formula_full": "Pr2 Ni4 O12",
"formula_reduced": "Pr(NiO3)2",
"formula_anonymous": "AB2C6",
"energy": -115.38433207,
"energy_per_atom": -6.410240670555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.97633207,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.186000Z",
"spacegroup": 1
},
{
"id": "mp-818591",
"created_at": "2022-09-04T14:44:15.983064Z",
"structure_string": "Mn2 V4 Pb4 O16\n1.0\n-0.000197 6.637602 -0.000101\n7.480171 -0.000224 -0.364373\n-3.902745 0.000201 -8.253932\nMn V Pb O\n2 4 4 16\ndirect\n0.499927 0.000256 0.999836 Mn\n0.999450 0.999451 0.000054 Mn\n0.250024 0.554494 0.847986 V\n0.749936 0.445640 0.152026 V\n0.249948 0.954510 0.665646 V\n0.749944 0.045479 0.334393 V\n0.250050 0.735300 0.261150 Pb\n0.749960 0.264384 0.738731 Pb\n0.250370 0.351911 0.476438 Pb\n0.750372 0.648062 0.523577 Pb\n0.249769 0.711703 0.540779 O\n0.749849 0.288359 0.459255 O\n0.250054 0.070039 0.534743 O\n0.749986 0.930073 0.465355 O\n0.250116 0.455952 0.986488 O\n0.749958 0.544156 0.013511 O\n0.249873 0.813044 0.953077 O\n0.749848 0.187104 0.046922 O\n0.472617 0.012294 0.780785 O\n0.527689 0.987659 0.218916 O\n0.972518 0.987685 0.219178 O\n0.027607 0.012357 0.781084 O\n0.457311 0.476103 0.717546 O\n0.542737 0.524082 0.282560 O\n0.957253 0.523977 0.282433 O\n0.042835 0.475925 0.717530 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Mn",
"V",
"Pb",
"O"
],
"chemical_system": "Mn-O-Pb-V",
"density": 5.538823004196642,
"density_atomic": 0.06201549754294223,
"volume": 419.2500428138381,
"volume_molar": 9.710702967157536,
"formula_full": "Mn2 V4 Pb4 O16",
"formula_reduced": "MnV2(PbO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -203.06322207,
"energy_per_atom": -7.810123925769231,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -181.93522207,
"band_gap": 1.646,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.743000Z",
"spacegroup": 11
}
]
}