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{
"id": "mp-1105367",
"created_at": "2022-09-04T14:46:23.170014Z",
"structure_string": "K2 B4 Sb2 O12\n1.0\n-4.841796 -3.574692 3.360509\n4.841796 -3.574692 -3.360509\n4.778101 3.574692 4.150644\nK B Sb O\n2 4 2 12\ndirect\n0.751725 0.154808 0.941834 K\n0.287026 0.190108 0.441834 K\n0.106560 0.591246 0.437216 B\n0.345970 0.330656 0.937216 B\n0.820733 0.284799 0.529839 B\n0.745040 0.709107 0.029839 B\n0.021858 0.776849 0.768269 Sb\n0.491420 0.746411 0.268269 Sb\n0.348836 0.849502 0.022532 O\n0.673029 0.673695 0.522532 O\n0.640085 0.055796 0.474622 O\n0.918826 0.834537 0.974622 O\n0.868947 0.432235 0.705525 O\n0.773289 0.836578 0.205525 O\n0.179340 0.780506 0.587701 O\n0.307195 0.408362 0.087701 O\n0.939343 0.359627 0.412576 O\n0.552949 0.473233 0.912576 O\n0.178765 0.609734 0.288537 O\n0.178803 0.109772 0.788537 O\n",
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{
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"structure_string": "K1 Au1 I4 O12\n1.0\n0.000000 -5.687324 0.000000\n-6.491859 2.843662 2.236558\n-0.003039 0.000000 -8.514933\nK Au I O\n1 1 4 12\ndirect\n0.011869 0.000000 0.000000 K\n0.202648 0.000000 0.500000 Au\n0.358474 0.699827 0.659343 I\n0.658647 0.300173 0.340657 I\n0.270714 0.637990 0.165652 I\n0.632724 0.362010 0.834349 I\n0.514154 0.699888 0.472105 O\n0.814266 0.300112 0.527895 O\n0.559321 0.952212 0.803674 O\n0.607109 0.047788 0.196326 O\n0.083941 0.766463 0.596956 O\n0.317477 0.233537 0.403044 O\n0.057549 0.395750 0.190701 O\n0.661798 0.604250 0.809299 O\n0.127141 0.604796 0.961173 O\n0.522344 0.395204 0.038827 O\n0.080262 0.795279 0.269886 O\n0.284983 0.204721 0.730114 O\n",
"nsites": 18,
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"elements": [
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"density": 4.941544346170101,
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"volume": 314.42109873628954,
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"formula_full": "K1 Au1 I4 O12",
"formula_reduced": "KAu(IO3)4",
"formula_anonymous": "ABC4D12",
"energy": -86.30677637,
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"updated_at": "2021-11-28T01:35:28.596000Z",
"spacegroup": 5
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{
"id": "mp-1105365",
"created_at": "2022-09-04T14:42:40.842048Z",
"structure_string": "K4 N4 O12\n1.0\n3.841033 0.000000 -1.154361\n0.000000 5.634771 0.000000\n2.932838 0.000000 14.964350\nK N O\n4 4 12\ndirect\n0.643529 0.967094 0.345653 K\n0.856471 0.467094 0.154347 K\n0.356471 0.032906 0.654347 K\n0.143529 0.532906 0.845653 K\n0.246165 0.464943 0.371106 N\n0.253835 0.964943 0.128894 N\n0.753835 0.535057 0.628894 N\n0.746165 0.035057 0.871106 N\n0.163553 0.270975 0.404689 O\n0.336447 0.770975 0.095311 O\n0.836447 0.729025 0.595311 O\n0.663553 0.229025 0.904689 O\n0.156061 0.661055 0.401014 O\n0.343939 0.161055 0.098986 O\n0.843939 0.338945 0.598986 O\n0.656061 0.838945 0.901014 O\n0.076160 0.961598 0.194426 O\n0.423840 0.461598 0.305574 O\n0.923840 0.038402 0.805574 O\n0.576160 0.538402 0.694426 O\n",
"nsites": 20,
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"elements": [
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"density": 1.958106914909403,
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"volume": 342.9553556651237,
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"formula_full": "K4 N4 O12",
"formula_reduced": "KNO3",
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"spacegroup": 14
},
{
"id": "mp-1105362",
"created_at": "2022-09-04T14:45:19.065540Z",
"structure_string": "Mn2 Te2 Mo2 O12\n1.0\n5.303611 0.000000 0.000000\n0.000000 5.303611 0.000000\n0.000000 0.000000 9.287078\nMn Te Mo O\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.755837 Te\n0.500000 0.000000 0.244163 Te\n0.500000 0.000000 0.691392 Mo\n0.000000 0.500000 0.308608 Mo\n0.314193 0.814193 0.579100 O\n0.185807 0.314193 0.420900 O\n0.685807 0.185807 0.579100 O\n0.814193 0.685807 0.420900 O\n0.281488 0.218512 0.793785 O\n0.218512 0.718512 0.206215 O\n0.718512 0.781488 0.793785 O\n0.781488 0.281488 0.206215 O\n0.808123 0.308123 0.892963 O\n0.691877 0.808123 0.107037 O\n0.191877 0.691877 0.892963 O\n0.308123 0.191877 0.107037 O\n",
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"elements": [
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"chemical_system": "Mn-Mo-O-Te",
"density": 4.76078819572542,
"density_atomic": 0.06890489680224088,
"volume": 261.22961988696596,
"volume_molar": 8.739786342447802,
"formula_full": "Mn2 Te2 Mo2 O12",
"formula_reduced": "MnTeMoO6",
"formula_anonymous": "ABCD6",
"energy": -139.19488582,
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"updated_at": "2021-11-28T01:36:54.475000Z",
"spacegroup": 113
},
{
"id": "mp-1105361",
"created_at": "2022-09-04T14:47:05.268608Z",
"structure_string": "Dy5 Mo2 O12\n1.0\n2.884143 6.188435 0.000000\n-2.884143 6.188435 0.000000\n0.000000 2.350548 7.215557\nDy Mo O\n5 2 12\ndirect\n0.305031 0.305031 0.361204 Dy\n0.694969 0.694969 0.638796 Dy\n0.314207 0.314207 0.821499 Dy\n0.685793 0.685793 0.178501 Dy\n0.000000 0.000000 0.500000 Dy\n0.781147 0.218853 0.000000 Mo\n0.218853 0.781147 0.000000 Mo\n0.909138 0.420407 0.915918 O\n0.420407 0.909138 0.915918 O\n0.090862 0.579593 0.084082 O\n0.579593 0.090862 0.084082 O\n0.096831 0.592754 0.575287 O\n0.592754 0.096831 0.575287 O\n0.903169 0.407246 0.424713 O\n0.407246 0.903169 0.424713 O\n0.999483 0.999483 0.793748 O\n0.000517 0.000517 0.206252 O\n0.500323 0.500323 0.817020 O\n0.499677 0.499677 0.182980 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Dy-Mo-O",
"density": 7.7129079340502456,
"density_atomic": 0.07376598063852963,
"volume": 257.57130638721384,
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"formula_full": "Dy5 Mo2 O12",
"formula_reduced": "Dy5(MoO6)2",
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"energy": -167.69266865,
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},
{
"id": "mp-1105360",
"created_at": "2022-09-04T14:41:07.495684Z",
"structure_string": "Nb6 B6 Ru6\n1.0\n3.174664 0.000000 0.000000\n0.000000 6.411309 0.000000\n0.000000 0.000000 10.960512\nNb B Ru\n6 6 6\ndirect\n0.000000 0.278011 0.956297 Nb\n0.000000 0.721989 0.043703 Nb\n0.000000 0.278011 0.543703 Nb\n0.000000 0.721989 0.456297 Nb\n0.000000 0.356702 0.250000 Nb\n0.000000 0.643298 0.750000 Nb\n0.000000 0.951403 0.250000 B\n0.000000 0.048597 0.750000 B\n0.500000 0.451199 0.082553 B\n0.500000 0.548801 0.917447 B\n0.500000 0.451199 0.417447 B\n0.500000 0.548801 0.582553 B\n0.500000 0.072091 0.125450 Ru\n0.500000 0.927909 0.874550 Ru\n0.500000 0.072091 0.374550 Ru\n0.500000 0.927909 0.625450 Ru\n0.500000 0.703853 0.250000 Ru\n0.500000 0.296147 0.750000 Ru\n",
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"elements": [
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"density": 9.145937302100418,
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"volume": 223.08754167288902,
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"formula_full": "Nb6 B6 Ru6",
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"energy": -166.31303911,
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"spacegroup": 51
},
{
"id": "mp-1105355",
"created_at": "2022-09-04T14:45:54.439633Z",
"structure_string": "Ca1 Mn7 O12\n1.0\n0.000888 0.000496 -6.465263\n-0.000343 -6.140835 2.155557\n-5.318418 3.070128 2.155581\nCa Mn O\n1 7 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500001 0.000001 0.500002 Mn\n0.000000 0.500000 0.500000 Mn\n0.500001 0.500000 0.000001 Mn\n0.000000 0.000000 0.500000 Mn\n0.500001 0.500002 0.500001 Mn\n0.000000 0.499999 0.999999 Mn\n0.500001 0.999998 0.000002 Mn\n0.130620 0.825286 0.320518 O\n0.810287 0.679722 0.504765 O\n0.305307 0.495208 0.174659 O\n0.869380 0.174715 0.679481 O\n0.189713 0.320278 0.495235 O\n0.694693 0.504792 0.825340 O\n0.520645 0.832076 0.699505 O\n0.821131 0.300477 0.132605 O\n0.688845 0.867497 0.168165 O\n0.479354 0.167924 0.300494 O\n0.178869 0.699523 0.867395 O\n0.311155 0.132503 0.831834 O\n",
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"formula_full": "Ca1 Mn7 O12",
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{
"id": "mp-1105354",
"created_at": "2022-09-04T14:41:47.153554Z",
"structure_string": "Ca4 Fe2 Cu2 S2 O6\n1.0\n3.877172 0.000423 -0.000158\n0.000423 3.874724 -0.001343\n-0.000622 -0.005175 14.907455\nCa Fe Cu S O\n4 2 2 2 6\ndirect\n0.749880 0.750059 0.188191 Ca\n0.250154 0.249909 0.811815 Ca\n0.750038 0.749924 0.413847 Ca\n0.250004 0.250004 0.586153 Ca\n0.249963 0.249973 0.307938 Fe\n0.749942 0.750000 0.692022 Fe\n0.250893 0.750668 0.000166 Cu\n0.749014 0.249552 0.999855 Cu\n0.750521 0.749708 0.903540 S\n0.249489 0.250336 0.096475 S\n0.750030 0.749961 0.563471 O\n0.250011 0.249983 0.436524 O\n0.750035 0.249990 0.714052 O\n0.250073 0.749987 0.714041 O\n0.250000 0.749991 0.285950 O\n0.749953 0.249955 0.285961 O\n",
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"formula_full": "Ca4 Fe2 Cu2 S2 O6",
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{
"id": "mp-1105353",
"created_at": "2022-09-04T14:48:19.954912Z",
"structure_string": "V2 Cd1 P2 O14\n1.0\n6.344736 -0.000415 0.221164\n-0.053559 6.119546 1.501534\n-0.031516 -0.518523 7.052175\nV Cd P O\n2 1 2 14\ndirect\n0.009898 0.104864 0.618221 V\n0.519707 0.648119 0.431523 V\n0.266719 0.912384 0.051014 Cd\n0.015026 0.627716 0.528148 P\n0.509471 0.122834 0.523504 P\n0.045077 0.145471 0.386987 O\n0.025936 0.791934 0.668322 O\n0.206236 0.653346 0.383600 O\n0.320873 0.095474 0.669766 O\n0.492436 0.966748 0.375253 O\n0.494992 0.628265 0.660506 O\n0.516601 0.352783 0.406703 O\n0.710822 0.078695 0.641742 O\n0.816859 0.666834 0.402427 O\n0.006550 0.401010 0.654016 O\n0.005245 0.066121 0.924604 O\n0.439295 0.497609 0.039700 O\n0.525415 0.708377 0.116985 O\n0.583882 0.373426 0.009110 O\n",
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{
"id": "mp-1105352",
"created_at": "2022-09-04T14:45:23.563084Z",
"structure_string": "Ce1 Fe4 Cu3 O12\n1.0\n-3.746992 3.746992 3.746992\n3.746992 -3.746992 3.746992\n3.746992 3.746992 -3.746992\nCe Fe Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.695223 0.835073 0.530296 O\n0.695223 0.164927 0.860150 O\n0.304777 0.835073 0.139850 O\n0.304777 0.164927 0.469704 O\n0.835073 0.530296 0.695223 O\n0.164927 0.860150 0.695223 O\n0.835073 0.139850 0.304777 O\n0.164927 0.469704 0.304777 O\n0.530296 0.695223 0.835073 O\n0.860150 0.695223 0.164927 O\n0.139850 0.304777 0.835073 O\n0.469704 0.304777 0.164927 O\n",
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"density": 5.887805408748572,
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"formula_full": "Ce1 Fe4 Cu3 O12",
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{
"id": "mp-1105351",
"created_at": "2022-09-04T14:46:04.698245Z",
"structure_string": "Ho2 Cr2 Te2 O12\n1.0\n-2.598028 -4.499737 -0.000031\n-2.597872 4.499647 0.000062\n0.000099 -0.000172 -9.730577\nHo Cr Te O\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.333311 0.666655 0.250000 Cr\n0.666689 0.333345 0.750000 Cr\n0.333332 0.666666 0.750000 Te\n0.666668 0.333334 0.250000 Te\n0.363430 0.353388 0.138830 O\n0.646581 0.010010 0.138834 O\n0.989965 0.636553 0.138833 O\n0.636570 0.646612 0.861170 O\n0.353419 0.989990 0.861166 O\n0.010035 0.363447 0.861167 O\n0.646581 0.636572 0.361166 O\n0.363430 0.010042 0.361170 O\n0.989965 0.353412 0.361167 O\n0.353419 0.363428 0.638834 O\n0.636570 0.989958 0.638830 O\n0.010035 0.646588 0.638833 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ho",
"Cr",
"Te",
"O"
],
"chemical_system": "Cr-Ho-O-Te",
"density": 6.430804968163029,
"density_atomic": 0.07912073989400034,
"volume": 227.5004003263236,
"volume_molar": 7.611330187341503,
"formula_full": "Ho2 Cr2 Te2 O12",
"formula_reduced": "HoCrTeO6",
"formula_anonymous": "ABCD6",
"energy": -139.96181562,
"energy_per_atom": -7.775656423333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.71981562,
"band_gap": 2.6338,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9998849,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.584000Z",
"spacegroup": 163
},
{
"id": "mp-1105350",
"created_at": "2022-09-04T14:40:07.015495Z",
"structure_string": "H6 C2 S2 N2 O2 F4\n1.0\n5.804592 0.000000 0.000000\n0.552074 7.083724 0.000000\n0.894078 2.127893 7.424854\nH C S N O F\n6 2 2 2 2 4\ndirect\n0.749644 0.605259 0.488143 H\n0.250356 0.394741 0.511857 H\n0.634685 0.522671 0.717846 H\n0.365315 0.477329 0.282154 H\n0.552984 0.763024 0.582703 H\n0.447016 0.236976 0.417297 H\n0.695505 0.651154 0.610540 C\n0.304495 0.348846 0.389460 C\n0.907459 0.828757 0.798388 S\n0.092541 0.171243 0.201612 S\n0.899007 0.727600 0.658462 N\n0.100993 0.272400 0.341538 N\n0.122350 0.889792 0.830919 O\n0.877650 0.110208 0.169081 O\n0.723957 0.012885 0.780672 F\n0.276043 0.987115 0.219328 F\n0.781685 0.712300 0.990561 F\n0.218315 0.287700 0.009439 F\n",
"nsites": 18,
"nelements": 6,
"elements": [
"H",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-S",
"density": 1.252109536004238,
"density_atomic": 0.05895915577176264,
"volume": 305.29609463337596,
"volume_molar": 10.214089196447057,
"formula_full": "H6 C2 S2 N2 O2 F4",
"formula_reduced": "H3CSNOF2",
"formula_anonymous": "ABCDE2F3",
"energy": -96.22157728,
"energy_per_atom": -5.345643182222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.27757728,
"band_gap": 4.804600000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.755000Z",
"spacegroup": 2
}
]
}