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{
"id": "mp-10736",
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"structure_string": "Ba6 N2\n1.0\n3.868436 -6.700327 0.000000\n3.868436 6.700327 0.000000\n0.000000 0.000000 7.098638\nBa N\n6 2\ndirect\n0.000000 0.727744 0.750000 Ba\n0.000000 0.272256 0.250000 Ba\n0.727744 0.727744 0.250000 Ba\n0.727744 0.000000 0.750000 Ba\n0.272256 0.272256 0.750000 Ba\n0.272256 0.000000 0.250000 Ba\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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{
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"structure_string": "Mg1 Mn8 O8 F8\n1.0\n4.878788 0.037730 -0.009442\n0.037044 4.896607 0.053222\n-0.012550 0.137910 12.575894\nMg Mn O F\n1 8 8 8\ndirect\n0.506730 0.003376 0.935328 Mg\n0.997444 0.908179 0.020282 Mn\n0.039840 0.032529 0.255857 Mn\n0.979195 0.958853 0.496619 Mn\n0.044263 0.017852 0.740072 Mn\n0.473630 0.521603 0.616663 Mn\n0.549365 0.459912 0.134020 Mn\n0.475899 0.525964 0.375734 Mn\n0.473928 0.520932 0.861515 Mn\n0.190233 0.818182 0.372957 O\n0.172158 0.799685 0.613652 O\n0.196805 0.813978 0.878623 O\n0.331447 0.319025 0.253474 O\n0.317512 0.335114 0.746756 O\n0.668508 0.667673 0.994711 O\n0.658450 0.686096 0.496060 O\n0.826573 0.166991 0.127591 O\n0.266214 0.783224 0.135300 F\n0.294089 0.273306 0.002690 F\n0.270844 0.292609 0.495973 F\n0.749253 0.705598 0.251788 F\n0.688734 0.755891 0.751549 F\n0.787810 0.197540 0.382842 F\n0.784134 0.217361 0.619175 F\n0.784717 0.218526 0.873062 F\n",
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{
"id": "mp-1224482",
"created_at": "2022-09-04T14:40:28.674613Z",
"structure_string": "In4 H4 Se4 O16\n1.0\n4.936525 0.000000 0.000000\n0.000000 6.426614 0.000000\n0.000000 0.000000 11.775104\nIn H Se O\n4 4 4 16\ndirect\n0.513039 0.986038 0.010235 In\n0.013039 0.486038 0.489765 In\n0.486961 0.486038 0.989765 In\n0.986961 0.986038 0.510235 In\n0.020183 0.083509 0.868378 H\n0.979817 0.583509 0.131622 H\n0.520183 0.583509 0.631622 H\n0.479817 0.083509 0.368378 H\n0.982016 0.736639 0.805263 Se\n0.517984 0.736639 0.305263 Se\n0.017984 0.236639 0.194737 Se\n0.482016 0.236639 0.694737 Se\n0.771922 0.732517 0.925742 O\n0.728078 0.732517 0.425742 O\n0.228078 0.232517 0.074258 O\n0.271922 0.232517 0.574258 O\n0.164417 0.979603 0.850432 O\n0.277990 0.558465 0.334699 O\n0.835583 0.479603 0.149568 O\n0.722010 0.058465 0.665301 O\n0.777990 0.058465 0.165301 O\n0.664417 0.479603 0.649568 O\n0.222010 0.558465 0.834699 O\n0.335583 0.979603 0.350432 O\n0.666835 0.229830 0.916400 O\n0.833165 0.229830 0.416400 O\n0.333165 0.729830 0.083600 O\n0.166835 0.729830 0.583600 O\n",
"nsites": 28,
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"elements": [
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"formula_full": "In4 H4 Se4 O16",
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"spacegroup": 33
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{
"id": "mp-13128",
"created_at": "2022-09-04T14:40:28.818680Z",
"structure_string": "Cu2 As2 O7\n1.0\n4.177017 3.753528 0.000000\n-4.177017 3.753528 0.000000\n0.000000 1.946674 4.626912\nCu As O\n2 2 7\ndirect\n0.685826 0.314174 0.500000 Cu\n0.314174 0.685826 0.500000 Cu\n0.798558 0.798558 0.905415 As\n0.201442 0.201442 0.094585 As\n0.965413 0.628109 0.716651 O\n0.371891 0.034587 0.283349 O\n0.034587 0.371891 0.283349 O\n0.628109 0.965413 0.716651 O\n0.000000 0.000000 0.000000 O\n0.600566 0.600566 0.233740 O\n0.399434 0.399434 0.766260 O\n",
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"volume": 145.0865447364951,
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"formula_full": "Cu2 As2 O7",
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"energy": -66.99164436,
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"updated_at": "2021-11-28T01:35:07.707000Z",
"spacegroup": 12
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{
"id": "mp-754629",
"created_at": "2022-09-04T14:40:29.226810Z",
"structure_string": "W3 N6\n1.0\n2.890188 -5.005952 0.000000\n2.890188 5.005952 0.000000\n0.000000 0.000000 6.330701\nW N\n3 6\ndirect\n0.000000 0.474578 0.666667 W\n0.525422 0.525422 0.000000 W\n0.474578 0.000000 0.333333 W\n0.163338 0.742284 0.464080 N\n0.257716 0.421054 0.797413 N\n0.578946 0.836662 0.130746 N\n0.421054 0.257716 0.202587 N\n0.836662 0.578946 0.869254 N\n0.742284 0.163338 0.535920 N\n",
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"elements": [
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"chemical_system": "N-W",
"density": 5.761176998260523,
"density_atomic": 0.04913013268437825,
"volume": 183.18696710667956,
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"formula_full": "W3 N6",
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"spacegroup": 152
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{
"id": "mp-1226426",
"created_at": "2022-09-04T14:40:28.678568Z",
"structure_string": "Cu12 Mo3 S5 O36\n1.0\n0.000000 -6.827416 0.000000\n-7.485745 0.000000 -0.001278\n-0.002498 0.000000 -13.694456\nCu Mo S O\n12 3 5 36\ndirect\n0.000284 0.499790 0.000280 Cu\n0.496097 0.998614 0.493543 Cu\n0.499716 0.499790 0.000280 Cu\n0.003903 0.998614 0.493543 Cu\n0.250000 0.823203 0.061606 Cu\n0.250000 0.342933 0.444187 Cu\n0.750000 0.173077 0.946783 Cu\n0.750000 0.675025 0.552198 Cu\n0.250000 0.656257 0.841879 Cu\n0.250000 0.153700 0.658850 Cu\n0.750000 0.345539 0.159986 Cu\n0.750000 0.821595 0.338962 Cu\n0.750000 0.750997 0.813429 Mo\n0.750000 0.251544 0.686406 Mo\n0.250000 0.252059 0.188241 Mo\n0.250000 0.167992 0.898976 S\n0.250000 0.670165 0.597820 S\n0.750000 0.833562 0.100456 S\n0.750000 0.329383 0.400188 S\n0.250000 0.740888 0.316555 S\n0.250000 0.971978 0.906662 O\n0.250000 0.472859 0.584648 O\n0.750000 0.030414 0.091084 O\n0.750000 0.526267 0.409913 O\n0.250000 0.721751 0.701998 O\n0.250000 0.232195 0.796152 O\n0.750000 0.270428 0.297051 O\n0.750000 0.771909 0.202851 O\n0.969746 0.626929 0.848548 O\n0.530455 0.126812 0.652911 O\n0.469448 0.374164 0.151174 O\n0.072384 0.850368 0.345264 O\n0.030552 0.374164 0.151174 O\n0.427616 0.850368 0.345264 O\n0.530254 0.626929 0.848548 O\n0.969545 0.126812 0.652911 O\n0.250000 0.605688 0.985222 O\n0.250000 0.111344 0.516862 O\n0.750000 0.396176 0.018798 O\n0.750000 0.893101 0.472788 O\n0.750000 0.798938 0.687619 O\n0.750000 0.299840 0.812377 O\n0.250000 0.214347 0.315588 O\n0.250000 0.702509 0.211365 O\n0.750000 0.959530 0.875121 O\n0.750000 0.460457 0.624349 O\n0.250000 0.042376 0.127641 O\n0.250000 0.569667 0.370819 O\n0.073250 0.242539 0.950214 O\n0.427994 0.747220 0.549482 O\n0.572073 0.758977 0.050193 O\n0.927009 0.254737 0.450674 O\n0.927927 0.758977 0.050193 O\n0.572991 0.254737 0.450674 O\n0.426750 0.242539 0.950214 O\n0.072006 0.747220 0.549482 O\n",
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"formula_full": "Cu12 Mo3 S5 O36",
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{
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"structure_string": "Si1 Ni3\n1.0\n3.504672 0.000000 0.000000\n0.000000 3.504672 0.000000\n0.000000 0.000000 3.504672\nSi Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n",
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"spacegroup": 221
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{
"id": "mp-1045514",
"created_at": "2022-09-04T14:40:28.690717Z",
"structure_string": "Li2 Cr4 O8\n1.0\n-2.914931 2.982381 4.100589\n2.914931 -2.982381 4.100589\n2.914931 2.982381 -4.100589\nLi Cr O\n2 4 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.878863 0.128863 0.750000 Cr\n0.121137 0.871137 0.250000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.248949 0.263533 0.514584 O\n0.248949 0.734365 0.985416 O\n0.749401 0.744420 0.004981 O\n0.751051 0.736467 0.485416 O\n0.760561 0.255580 0.504981 O\n0.751051 0.265635 0.014584 O\n0.239439 0.744420 0.495019 O\n0.250599 0.255580 0.995019 O\n",
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"density": 4.074250606739585,
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"volume": 142.59281295612158,
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"formula_full": "Li2 Cr4 O8",
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"updated_at": "2021-11-28T01:34:53.075000Z",
"spacegroup": 74
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{
"id": "mp-1175407",
"created_at": "2022-09-04T14:40:28.708130Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.897111 0.000000 0.000000\n1.461960 6.273421 0.000000\n1.923304 0.106376 7.633196\nLi Mn Co O\n9 2 5 16\ndirect\n0.942075 0.876569 0.371090 Li\n0.676488 0.366492 0.876864 Li\n0.430823 0.875030 0.364785 Li\n0.802202 0.632240 0.123409 Li\n0.569177 0.124970 0.635215 Li\n0.323512 0.633508 0.123136 Li\n0.197798 0.367760 0.876591 Li\n0.057925 0.123431 0.628910 Li\n0.500000 0.000000 0.000000 Li\n0.871295 0.753268 0.754884 Mn\n0.128705 0.246732 0.245116 Mn\n0.622051 0.251287 0.244281 Co\n0.377949 0.748713 0.755719 Co\n0.247894 0.500523 0.497959 Co\n0.000000 0.000000 0.000000 Co\n0.752106 0.499477 0.502041 Co\n0.151735 0.792540 0.566898 O\n0.919325 0.295129 0.081119 O\n0.666842 0.794221 0.583362 O\n0.013387 0.548083 0.318494 O\n0.784631 0.045635 0.808493 O\n0.520420 0.543652 0.320145 O\n0.386774 0.314980 0.073004 O\n0.267631 0.036578 0.817206 O\n0.732369 0.963422 0.182794 O\n0.479580 0.456348 0.679855 O\n0.215369 0.954365 0.191507 O\n0.613226 0.685020 0.926996 O\n0.333158 0.205779 0.416638 O\n0.080675 0.704871 0.918881 O\n0.986613 0.451917 0.681506 O\n0.848265 0.207460 0.433102 O\n",
"nsites": 32,
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"density": 4.2514602692296375,
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"volume": 282.3905439104751,
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -208.93704322,
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"spacegroup": 2
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{
"id": "mp-1306361",
"created_at": "2022-09-04T14:40:28.717596Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.866073 0.185692 -0.375036\n-0.480567 5.839745 -0.776225\n-0.080787 -0.035178 10.583326\nLi Mn Co O\n6 2 2 10\ndirect\n0.600691 0.300330 0.199986 Li\n0.600909 0.799863 0.199947 Li\n0.010572 0.511595 0.019303 Li\n0.187321 0.087818 0.380741 Li\n0.401019 0.700827 0.803106 Li\n0.796651 0.899240 0.597291 Li\n0.195615 0.601230 0.389335 Mn\n0.013707 0.998879 0.010890 Mn\n0.791766 0.397318 0.598886 Co\n0.398255 0.202507 0.800844 Co\n0.507475 0.223878 0.998887 O\n0.703354 0.376269 0.401397 O\n0.096137 0.047182 0.184761 O\n0.107242 0.553244 0.215388 O\n0.869077 0.435445 0.798849 O\n0.266844 0.164523 0.601196 O\n0.314473 0.630083 0.589386 O\n0.930128 0.969774 0.809915 O\n0.701213 0.821556 0.399954 O\n0.507550 0.778437 0.999941 O\n",
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"formula_full": "Li6 Mn2 Co2 O10",
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"formation_energy_per_atom": null,
"energy_uncorrected": -118.28652911,
"band_gap": 0.3703000000000003,
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"updated_at": "2021-11-28T01:35:01.936000Z",
"spacegroup": 1
},
{
"id": "mp-1016569",
"created_at": "2022-09-04T14:40:28.720732Z",
"structure_string": "Mg12 Nb2 Cd2\n1.0\n4.944352 0.000000 0.000000\n0.000000 6.296696 0.000000\n0.000000 0.000000 10.913465\nMg Nb Cd\n12 2 2\ndirect\n0.000000 0.251498 0.081874 Mg\n0.000000 0.748502 0.081874 Mg\n0.000000 0.000000 0.334459 Mg\n0.500000 0.740855 0.413599 Mg\n0.500000 0.259145 0.413599 Mg\n0.500000 0.000000 0.166940 Mg\n0.000000 0.751498 0.581874 Mg\n0.000000 0.248502 0.581874 Mg\n0.000000 0.500000 0.834459 Mg\n0.500000 0.240855 0.913599 Mg\n0.500000 0.759145 0.913599 Mg\n0.500000 0.500000 0.666940 Mg\n0.000000 0.500000 0.333741 Nb\n0.000000 0.000000 0.833741 Nb\n0.500000 0.500000 0.173914 Cd\n0.500000 0.000000 0.673914 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Nb",
"Cd"
],
"chemical_system": "Cd-Mg-Nb",
"density": 3.432288281264219,
"density_atomic": 0.04709070741935107,
"volume": 339.7697948666851,
"volume_molar": 12.788384566771894,
"formula_full": "Mg12 Nb2 Cd2",
"formula_reduced": "Mg6NbCd",
"formula_anonymous": "ABC6",
"energy": -39.26354184,
"energy_per_atom": -2.453971365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.26354184,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0062193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.413000Z",
"spacegroup": 38
},
{
"id": "mp-1094500",
"created_at": "2022-09-04T14:40:28.728450Z",
"structure_string": "Mg2 Zn4\n1.0\n5.275875 -2.437053 0.000000\n5.275875 2.437053 0.000000\n4.150142 0.000000 4.068219\nMg Zn\n2 4\ndirect\n0.833129 0.833129 0.833129 Mg\n0.166871 0.166871 0.166871 Mg\n0.000000 0.661975 0.338025 Zn\n0.661975 0.338025 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.338025 0.000000 0.661975 Zn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 4.924492692870656,
"density_atomic": 0.05735317427778023,
"volume": 104.61495942561143,
"volume_molar": 10.500100187712013,
"formula_full": "Mg2 Zn4",
"formula_reduced": "MgZn2",
"formula_anonymous": "AB2",
"energy": -8.23549388,
"energy_per_atom": -1.3725823133333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -8.23549388,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0027861,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.934000Z",
"spacegroup": 155
}
]
}