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{
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{
"id": "mp-1224128",
"created_at": "2022-09-04T14:43:04.849102Z",
"structure_string": "K6 Sn4 S6 Cl2 O6\n1.0\n7.228503 0.000000 0.000000\n0.000000 9.369530 0.000000\n0.000000 4.636229 8.446165\nK Sn S Cl O\n6 4 6 2 6\ndirect\n0.049299 0.660162 0.665846 K\n0.549299 0.339838 0.334154 K\n0.273925 0.978911 0.754484 K\n0.273114 0.754197 0.269242 K\n0.773925 0.021089 0.245516 K\n0.773114 0.245803 0.730758 K\n0.545052 0.646700 0.671737 Sn\n0.045052 0.353300 0.328263 Sn\n0.265700 0.265511 0.001528 Sn\n0.765700 0.734489 0.998472 Sn\n0.217929 0.380731 0.549263 S\n0.232279 0.538326 0.057577 S\n0.198711 0.082836 0.364880 S\n0.717929 0.619269 0.450737 S\n0.732279 0.461674 0.942423 S\n0.698711 0.917164 0.635120 S\n0.540580 0.997294 0.994328 Cl\n0.040580 0.002706 0.005672 Cl\n0.412178 0.283962 0.608038 O\n0.421246 0.614776 0.086514 O\n0.382487 0.126064 0.241227 O\n0.912178 0.716038 0.391962 O\n0.921246 0.385224 0.913486 O\n0.882487 0.873936 0.758773 O\n",
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{
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"structure_string": "La8 Mn4 Se8 O8\n1.0\n8.329510 2.018697 0.000000\n-8.329510 2.018697 0.000000\n0.000000 0.007273 17.750602\nLa Mn Se O\n8 4 8 8\ndirect\n0.424355 0.576014 0.914040 La\n0.577266 0.423256 0.083792 La\n0.423256 0.577266 0.583792 La\n0.576014 0.424355 0.414040 La\n0.730519 0.271880 0.910351 La\n0.268825 0.733005 0.088311 La\n0.733005 0.268825 0.588311 La\n0.271880 0.730519 0.410351 La\n0.081867 0.913145 0.724826 Mn\n0.913145 0.081867 0.224826 Mn\n0.886069 0.164079 0.749588 Mn\n0.164079 0.886069 0.249588 Mn\n0.488440 0.507849 0.750245 Se\n0.507849 0.488440 0.250245 Se\n0.079492 0.923246 0.933053 Se\n0.920848 0.080081 0.073300 Se\n0.080081 0.920848 0.573300 Se\n0.923246 0.079492 0.433053 Se\n0.245477 0.769942 0.750088 Se\n0.769942 0.245477 0.250088 Se\n0.290545 0.711855 0.544126 O\n0.710882 0.291583 0.455301 O\n0.291583 0.710882 0.955301 O\n0.711855 0.290545 0.044126 O\n0.870880 0.132417 0.864658 O\n0.132525 0.870457 0.134741 O\n0.870457 0.132525 0.634741 O\n0.132417 0.870880 0.364658 O\n",
"nsites": 28,
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"elements": [
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"chemical_system": "La-Mn-O-Se",
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"volume": 596.9441130879306,
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"formula_full": "La8 Mn4 Se8 O8",
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"updated_at": "2021-11-28T01:35:57.067000Z",
"spacegroup": 9
},
{
"id": "mp-1093710",
"created_at": "2022-09-04T14:43:05.052793Z",
"structure_string": "Y1 Pt1 Au2\n1.0\n-5.093767 6.271374 8.848352\n5.093767 -6.271374 8.848352\n5.093767 6.271374 -8.848352\nY Pt Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Pt\n0.000000 0.252137 0.252137 Au\n0.000000 0.747863 0.747863 Au\n",
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"formula_full": "Y1 Pt1 Au2",
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"updated_at": "2021-11-28T01:35:59.639000Z",
"spacegroup": 71
},
{
"id": "mp-1183614",
"created_at": "2022-09-04T14:43:05.069971Z",
"structure_string": "Ca1 Ce1 Zn2\n1.0\n0.000000 3.647476 3.647476\n3.647476 0.000000 3.647476\n3.647476 3.647476 0.000000\nCa Ce Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ce\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
"nsites": 4,
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"elements": [
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"formula_full": "Ca1 Ce1 Zn2",
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"spacegroup": 225
},
{
"id": "mp-1212982",
"created_at": "2022-09-04T14:43:05.078733Z",
"structure_string": "Eu4 Ni2 Pt2 O12\n1.0\n5.784552 0.000000 0.000000\n0.000000 5.503389 0.000000\n0.000000 5.448492 7.804142\nEu Ni Pt O\n4 2 2 12\ndirect\n0.062542 0.729024 0.753423 Eu\n0.937458 0.270976 0.246577 Eu\n0.562542 0.270976 0.746577 Eu\n0.437458 0.729024 0.253423 Eu\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.460486 0.855898 0.748220 O\n0.539514 0.144102 0.251780 O\n0.960486 0.144102 0.751780 O\n0.039514 0.855898 0.248220 O\n0.793977 0.752150 0.556546 O\n0.206023 0.247850 0.443454 O\n0.293977 0.247850 0.943454 O\n0.706023 0.752150 0.056546 O\n0.304436 0.649126 0.547675 O\n0.695564 0.350874 0.452325 O\n0.804436 0.350874 0.952325 O\n0.195564 0.649126 0.047675 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Eu-Ni-O-Pt",
"density": 8.738435199026464,
"density_atomic": 0.08050167034703244,
"volume": 248.44204988272352,
"volume_molar": 7.480764975483512,
"formula_full": "Eu4 Ni2 Pt2 O12",
"formula_reduced": "Eu2NiPtO6",
"formula_anonymous": "ABC2D6",
"energy": -167.26730182999998,
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"updated_at": "2021-11-28T01:36:00.961000Z",
"spacegroup": 14
},
{
"id": "mp-1093541",
"created_at": "2022-09-04T14:43:05.081511Z",
"structure_string": "Ti2 Co1 Ru1\n1.0\n-4.114732 4.838916 7.034728\n4.114732 -4.838916 7.034728\n4.114732 4.838916 -7.034728\nTi Co Ru\n2 1 1\ndirect\n0.000000 0.244222 0.244222 Ti\n0.000000 0.755778 0.755778 Ti\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Ru\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Co-Ru-Ti",
"density": 0.7579595972636911,
"density_atomic": 0.007139421994039257,
"volume": 560.2694452491563,
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"formula_full": "Ti2 Co1 Ru1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:04.796000Z",
"spacegroup": 71
},
{
"id": "mp-1112345",
"created_at": "2022-09-04T14:43:05.090882Z",
"structure_string": "Cs3 Tb1 Cl6\n1.0\n0.000000 5.942035 5.942035\n5.942035 0.000000 5.942035\n5.942035 5.942035 0.000000\nCs Tb Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Tb\n0.776665 0.223335 0.223335 Cl\n0.223335 0.223335 0.776665 Cl\n0.223335 0.776665 0.776665 Cl\n0.223335 0.776665 0.223335 Cl\n0.776665 0.223335 0.776665 Cl\n0.776665 0.776665 0.223335 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.048646318652165,
"density_atomic": 0.023832213872143286,
"volume": 419.6001283661138,
"volume_molar": 25.26891035934806,
"formula_full": "Cs3 Tb1 Cl6",
"formula_reduced": "Cs3TbCl6",
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"spacegroup": 225
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{
"id": "mp-767416",
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"structure_string": "K6 Bi2 P2 C2 O14\n1.0\n7.257001 0.000000 0.000000\n0.000000 6.045632 0.000000\n0.000000 0.821837 10.308699\nK Bi P C O\n6 2 2 2 14\ndirect\n0.750000 0.240477 0.923229 K\n0.999521 0.777363 0.731742 K\n0.500479 0.777363 0.731742 K\n0.499521 0.222637 0.268258 K\n0.000479 0.222637 0.268258 K\n0.250000 0.759523 0.076771 K\n0.250000 0.277488 0.643575 Bi\n0.750000 0.722512 0.356425 Bi\n0.750000 0.320576 0.596542 P\n0.250000 0.679424 0.403458 P\n0.250000 0.273431 0.943209 C\n0.750000 0.726569 0.056791 C\n0.750000 0.767583 0.932297 O\n0.250000 0.104823 0.868335 O\n0.250000 0.475223 0.889358 O\n0.921794 0.243864 0.681574 O\n0.578206 0.243864 0.681574 O\n0.750000 0.583032 0.580671 O\n0.250000 0.773638 0.536330 O\n0.750000 0.226362 0.463670 O\n0.250000 0.416968 0.419329 O\n0.421794 0.756136 0.318426 O\n0.078206 0.756136 0.318426 O\n0.750000 0.524777 0.110642 O\n0.750000 0.895177 0.131665 O\n0.250000 0.232417 0.067703 O\n",
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"formula_full": "K6 Bi2 P2 C2 O14",
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{
"id": "mp-1182242",
"created_at": "2022-09-04T14:43:05.095180Z",
"structure_string": "Ba1 Y1 Cu3 Se4\n1.0\n6.489976 0.000000 0.000000\n0.000000 6.489976 0.000000\n0.000000 0.000000 6.489976\nBa Y Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.232034 0.232034 0.232034 Se\n0.767966 0.767966 0.232034 Se\n0.232034 0.767966 0.767966 Se\n0.767966 0.232034 0.767966 Se\n",
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"formula_full": "Ba1 Y1 Cu3 Se4",
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"energy": -43.38737766,
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{
"id": "mp-1191660",
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"structure_string": "Y2 Co18 Si4\n1.0\n-4.824867 4.824867 3.127681\n4.824867 -4.824867 3.127681\n4.824867 4.824867 -3.127681\nY Co Si\n2 18 4\ndirect\n0.500000 0.500000 0.000000 Y\n0.750000 0.250000 0.500000 Y\n0.250000 0.750000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.684689 0.014093 0.082060 Co\n0.684689 0.602629 0.670597 Co\n0.264093 0.434689 0.582060 Co\n0.264093 0.682033 0.829403 Co\n0.932033 0.014093 0.329403 Co\n0.932033 0.602629 0.917940 Co\n0.852629 0.434689 0.170597 Co\n0.852629 0.682033 0.417940 Co\n0.565311 0.735907 0.417940 Co\n0.565311 0.147371 0.829403 Co\n0.985907 0.315311 0.917940 Co\n0.985907 0.067967 0.670597 Co\n0.317967 0.735907 0.170597 Co\n0.317967 0.147371 0.582060 Co\n0.397371 0.315311 0.329403 Co\n0.397371 0.067967 0.082060 Co\n0.625000 0.875000 0.750000 Si\n0.125000 0.375000 0.250000 Si\n0.125000 0.875000 0.750000 Si\n0.125000 0.875000 0.250000 Si\n",
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{
"id": "mp-1023302",
"created_at": "2022-09-04T14:43:05.099677Z",
"structure_string": "Mg12 Al2 Cr2\n1.0\n4.918413 0.000000 0.000000\n0.000000 6.241320 0.000000\n0.000000 0.000000 10.711122\nMg Al Cr\n12 2 2\ndirect\n0.000000 0.255546 0.085889 Mg\n0.000000 0.744454 0.085889 Mg\n0.000000 0.500000 0.832548 Mg\n0.500000 0.245609 0.915211 Mg\n0.500000 0.754391 0.915211 Mg\n0.500000 0.500000 0.666227 Mg\n0.000000 0.755546 0.585889 Mg\n0.000000 0.244454 0.585889 Mg\n0.000000 0.000000 0.332548 Mg\n0.500000 0.745609 0.415211 Mg\n0.500000 0.254391 0.415211 Mg\n0.500000 0.000000 0.166227 Mg\n0.000000 0.500000 0.326593 Al\n0.000000 0.000000 0.826593 Al\n0.500000 0.500000 0.172432 Cr\n0.500000 0.000000 0.672432 Cr\n",
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{
"id": "mp-755397",
"created_at": "2022-09-04T14:43:05.053445Z",
"structure_string": "Li10 Mn6 Sn4 O20\n1.0\n-1.181145 5.239482 -0.097946\n-1.656445 -2.699117 7.486607\n10.672092 0.215393 0.187001\nLi Mn Sn O\n10 6 4 20\ndirect\n0.499991 0.500003 0.249998 Li\n0.500000 0.500004 0.750005 Li\n0.906772 0.400613 0.114616 Li\n0.906799 0.400649 0.614648 Li\n0.093170 0.599338 0.385352 Li\n0.093219 0.599408 0.885391 Li\n0.283153 0.778688 0.197511 Li\n0.283096 0.778652 0.697551 Li\n0.716885 0.221342 0.302458 Li\n0.716831 0.221323 0.802472 Li\n0.500043 0.000003 0.499997 Mn\n0.891077 0.896768 0.846236 Mn\n0.108926 0.103233 0.153775 Mn\n0.500077 0.000000 0.999985 Mn\n0.891047 0.896761 0.346223 Mn\n0.108975 0.103252 0.653774 Mn\n0.704671 0.693723 0.050480 Sn\n0.704672 0.693672 0.550486 Sn\n0.295350 0.306266 0.449526 Sn\n0.295328 0.306327 0.949523 Sn\n0.077537 0.842197 0.027981 O\n0.077525 0.842205 0.527979 O\n0.922460 0.157788 0.472026 O\n0.922437 0.157814 0.972015 O\n0.686788 0.939978 0.160399 O\n0.686797 0.939958 0.660403 O\n0.313231 0.060010 0.339618 O\n0.313189 0.060048 0.839581 O\n0.323661 0.547430 0.072904 O\n0.323682 0.547432 0.572904 O\n0.676312 0.452578 0.427091 O\n0.676321 0.452572 0.927104 O\n0.496041 0.228181 0.109570 O\n0.496034 0.228080 0.609560 O\n0.503963 0.771828 0.390415 O\n0.503953 0.771862 0.890428 O\n0.895214 0.655785 0.223285 O\n0.895239 0.655794 0.723287 O\n0.104764 0.344220 0.276722 O\n0.104769 0.344212 0.776721 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn",
"density": 4.7205932595738265,
"density_atomic": 0.09524710699695013,
"volume": 419.9602619036064,
"volume_molar": 6.322649526974958,
"formula_full": "Li10 Mn6 Sn4 O20",
"formula_reduced": "Li5Mn3(SnO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -274.88389087,
"energy_per_atom": -6.87209727175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.13589087000005,
"band_gap": 0.8338000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.32e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.563000Z",
"spacegroup": 2
}
]
}