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{
"id": "mp-754008",
"created_at": "2022-09-04T14:41:21.243046Z",
"structure_string": "Ba4 Cu4 O8\n1.0\n6.061027 0.000000 0.033109\n0.000000 11.910431 0.000000\n-0.020803 0.000000 3.702704\nBa Cu O\n4 4 8\ndirect\n0.981441 0.892990 0.501041 Ba\n0.519488 0.607555 0.497151 Ba\n0.480512 0.107555 0.502849 Ba\n0.018559 0.392990 0.498959 Ba\n0.983860 0.123971 0.005680 Cu\n0.514513 0.376855 0.002729 Cu\n0.485487 0.876855 0.997271 Cu\n0.016140 0.623971 0.994320 Cu\n0.989364 0.664800 0.494293 O\n0.010636 0.164800 0.505707 O\n0.258849 0.510738 0.997286 O\n0.241587 0.989463 0.001582 O\n0.511147 0.835629 0.497375 O\n0.488853 0.335629 0.502625 O\n0.758413 0.489463 0.998418 O\n0.741151 0.010738 0.002714 O\n",
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{
"id": "mp-754009",
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"structure_string": "Sc2 Bi2 O6\n1.0\n5.163990 -2.891555 0.000000\n5.163990 2.891555 0.000000\n3.544875 0.000000 4.739382\nSc Bi O\n2 2 6\ndirect\n0.779480 0.779480 0.779480 Sc\n0.279480 0.279480 0.279480 Sc\n0.994231 0.994231 0.994231 Bi\n0.494231 0.494231 0.494231 Bi\n0.121246 0.572592 0.954026 O\n0.072592 0.621246 0.454026 O\n0.454026 0.072592 0.621246 O\n0.954026 0.121246 0.572592 O\n0.572592 0.954026 0.121246 O\n0.621246 0.454026 0.072592 O\n",
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"formula_full": "Sc2 Bi2 O6",
"formula_reduced": "ScBiO3",
"formula_anonymous": "ABC3",
"energy": -77.97074837,
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"updated_at": "2021-11-28T01:37:14.397000Z",
"spacegroup": 161
},
{
"id": "mp-754010",
"created_at": "2022-09-04T14:43:03.129378Z",
"structure_string": "Zn2 Cu4 O6\n1.0\n3.466268 0.000000 0.000000\n0.000000 3.908321 0.000000\n0.000000 0.000000 9.696042\nZn Cu O\n2 4 6\ndirect\n0.304398 0.000000 0.000000 Zn\n0.695602 0.500000 0.500000 Zn\n0.184299 0.000000 0.335995 Cu\n0.184299 0.000000 0.664005 Cu\n0.815701 0.500000 0.835995 Cu\n0.815701 0.500000 0.164005 Cu\n0.498647 0.000000 0.500000 O\n0.902313 0.000000 0.838257 O\n0.902313 0.000000 0.161743 O\n0.501353 0.500000 0.000000 O\n0.097687 0.500000 0.338257 O\n0.097687 0.500000 0.661743 O\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Cu-O-Zn",
"density": 6.08059218685493,
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"volume": 131.35507358950417,
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"formula_full": "Zn2 Cu4 O6",
"formula_reduced": "ZnCu2O3",
"formula_anonymous": "AB2C3",
"energy": -62.1491953,
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"updated_at": "2021-11-28T01:36:16.068000Z",
"spacegroup": 59
},
{
"id": "mp-754011",
"created_at": "2022-09-04T14:43:06.477869Z",
"structure_string": "Li2 Bi6 O12\n1.0\n4.625035 -4.886329 0.000000\n4.625035 4.886329 0.000000\n-0.537351 0.000000 6.706595\nLi Bi O\n2 6 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.565905 0.083826 0.257636 Bi\n0.083826 0.257636 0.565905 Bi\n0.742364 0.434095 0.916174 Bi\n0.257636 0.565905 0.083826 Bi\n0.916174 0.742364 0.434095 Bi\n0.434095 0.916174 0.742364 Bi\n0.680155 0.088775 0.921853 O\n0.911225 0.078147 0.319845 O\n0.405197 0.188770 0.530132 O\n0.078147 0.319845 0.911225 O\n0.530132 0.405197 0.188770 O\n0.811230 0.469868 0.594803 O\n0.188770 0.530132 0.405197 O\n0.469868 0.594803 0.811230 O\n0.921853 0.680155 0.088775 O\n0.594803 0.811230 0.469868 O\n0.088775 0.921853 0.680155 O\n0.319845 0.911225 0.078147 O\n",
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"elements": [
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"density": 7.996499573185815,
"density_atomic": 0.06597815860561826,
"volume": 303.13061811180853,
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"formula_full": "Li2 Bi6 O12",
"formula_reduced": "Li(BiO2)3",
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"updated_at": "2021-11-28T01:36:03.852000Z",
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{
"id": "mp-754012",
"created_at": "2022-09-04T14:48:19.968416Z",
"structure_string": "Mn2 C4 O12\n1.0\n2.334388 1.039014 -3.907634\n2.334174 10.235707 4.117069\n2.334385 -1.039082 3.907719\nMn C O\n2 4 12\ndirect\n0.749990 0.749989 0.500057 Mn\n0.250019 0.250010 0.500005 Mn\n0.883251 0.350156 0.766454 C\n0.383244 0.850151 0.766468 C\n0.616774 0.149854 0.233516 C\n0.116755 0.649837 0.233560 C\n0.909522 0.147654 0.268303 O\n0.409684 0.647644 0.268343 O\n0.141251 0.352359 0.057030 O\n0.641380 0.852320 0.057240 O\n0.915797 0.352361 0.506248 O\n0.415830 0.852346 0.506139 O\n0.584171 0.147656 0.493660 O\n0.084135 0.647649 0.493853 O\n0.358800 0.147655 0.942961 O\n0.858618 0.647648 0.942829 O\n0.590478 0.352369 0.731685 O\n0.090302 0.852340 0.731650 O\n",
"nsites": 18,
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"elements": [
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"density": 2.810857554656713,
"density_atomic": 0.08707706719184874,
"volume": 206.71343880177184,
"volume_molar": 6.915874585821754,
"formula_full": "Mn2 C4 O12",
"formula_reduced": "Mn(CO3)2",
"formula_anonymous": "AB2C6",
"energy": -145.45070214,
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"updated_at": "2021-11-28T01:39:26.894000Z",
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{
"id": "mp-754013",
"created_at": "2022-09-04T14:39:37.717002Z",
"structure_string": "Li1 V4 Cu1 O12\n1.0\n5.003780 0.000000 0.000000\n0.019633 5.389346 0.000000\n0.020949 0.698613 7.309980\nLi V Cu O\n1 4 1 12\ndirect\n0.497895 0.931465 0.210254 Li\n0.990270 0.985628 0.007035 V\n0.506217 0.506512 0.491526 V\n0.007187 0.985004 0.493402 V\n0.491990 0.489281 0.994129 V\n0.000576 0.405206 0.707289 Cu\n0.707035 0.245775 0.579361 O\n0.881771 0.034156 0.272108 O\n0.696692 0.839730 0.973517 O\n0.821044 0.718228 0.584138 O\n0.203231 0.744293 0.067695 O\n0.597934 0.537545 0.269968 O\n0.356120 0.536357 0.770812 O\n0.810955 0.356591 0.946135 O\n0.194299 0.347172 0.476624 O\n0.320697 0.233202 0.080103 O\n0.103690 0.056201 0.769243 O\n0.312396 0.848852 0.457261 O\n",
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"density": 3.9274762542214616,
"density_atomic": 0.09131077795612302,
"volume": 197.12897428876823,
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"formula_full": "Li1 V4 Cu1 O12",
"formula_reduced": "LiV4CuO12",
"formula_anonymous": "ABC4D12",
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"updated_at": "2021-11-28T01:34:41.482000Z",
"spacegroup": 1
},
{
"id": "mp-754014",
"created_at": "2022-09-04T14:47:09.340394Z",
"structure_string": "Mn8 O2 F16\n1.0\n2.708700 4.770578 0.000000\n-2.708700 4.770578 0.000000\n0.000000 0.794456 14.994246\nMn O F\n8 2 16\ndirect\n0.297995 0.358066 0.533415 Mn\n0.667961 0.684155 0.178326 Mn\n0.358066 0.297995 0.033415 Mn\n0.666570 0.657508 0.986148 Mn\n0.657508 0.666570 0.486148 Mn\n0.323853 0.345552 0.319591 Mn\n0.345552 0.323853 0.819591 Mn\n0.684155 0.667961 0.678326 Mn\n0.442185 0.908894 0.078880 O\n0.908894 0.442185 0.578880 O\n0.361675 0.685323 0.573315 F\n0.016958 0.385212 0.923424 F\n0.418963 0.961097 0.754168 F\n0.685323 0.361675 0.073315 F\n0.385212 0.016958 0.423424 F\n0.000026 0.601956 0.419901 F\n0.024634 0.606498 0.741493 F\n0.961097 0.418963 0.254168 F\n0.378291 0.633784 0.241761 F\n0.387007 0.562077 0.927427 F\n0.616495 0.988547 0.587505 F\n0.601956 0.000026 0.919901 F\n0.606498 0.024634 0.241493 F\n0.562077 0.387007 0.427427 F\n0.988547 0.616495 0.087505 F\n0.633784 0.378291 0.741761 F\n",
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"spacegroup": 9
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{
"id": "mp-754015",
"created_at": "2022-09-04T14:45:35.257545Z",
"structure_string": "Li4 V2 Cr2 O8\n1.0\n1.485375 9.789892 0.000000\n-1.485375 9.789892 0.000000\n0.000000 0.511460 5.198533\nLi V Cr O\n4 2 2 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.749543 0.749543 0.746399 Li\n0.500000 0.500000 0.500000 Li\n0.250457 0.250457 0.253601 Li\n0.374899 0.374899 0.875027 V\n0.625101 0.625101 0.124973 V\n0.875159 0.875159 0.374934 Cr\n0.124841 0.124841 0.625066 Cr\n0.931506 0.931506 0.687296 O\n0.181669 0.181669 0.936555 O\n0.568237 0.568237 0.806794 O\n0.681567 0.681567 0.443798 O\n0.318433 0.318433 0.556202 O\n0.818331 0.818331 0.063445 O\n0.068494 0.068494 0.312704 O\n0.431763 0.431763 0.193206 O\n",
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"formula_full": "Li4 V2 Cr2 O8",
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},
{
"id": "mp-754016",
"created_at": "2022-09-04T14:43:41.576207Z",
"structure_string": "V6 O6 F6\n1.0\n4.619846 2.667116 2.786634\n-4.619631 2.667424 2.785970\n0.000387 -5.335288 2.786886\nV O F\n6 6 6\ndirect\n0.669516 0.852896 0.397515 V\n0.397455 0.669568 0.852938 V\n0.852905 0.397456 0.669519 V\n0.147092 0.602537 0.330489 V\n0.602547 0.330438 0.147060 V\n0.330491 0.147105 0.602484 V\n0.425730 0.822937 0.584189 O\n0.415817 0.574164 0.177070 O\n0.176993 0.415759 0.574135 O\n0.823008 0.584230 0.425865 O\n0.584188 0.425849 0.822937 O\n0.574278 0.177066 0.415817 O\n0.907210 0.073000 0.668054 F\n0.332068 0.092687 0.926793 F\n0.926852 0.332078 0.092620 F\n0.073150 0.667905 0.907368 F\n0.667908 0.907337 0.073210 F\n0.092790 0.926990 0.331936 F\n",
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"updated_at": "2021-11-28T01:36:16.541000Z",
"spacegroup": 148
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{
"id": "mp-754017",
"created_at": "2022-09-04T14:47:26.134233Z",
"structure_string": "Li4 Fe2 Co3 Cu3 O16\n1.0\n2.877480 5.046448 0.000000\n-2.877480 5.046448 0.000000\n0.000000 0.300845 9.399038\nLi Fe Co Cu O\n4 2 3 3 16\ndirect\n0.667000 0.667000 0.892497 Li\n0.998725 0.998725 0.997501 Li\n0.000586 0.000586 0.494902 Li\n0.336451 0.336451 0.393867 Li\n0.665997 0.665997 0.492196 Fe\n0.330083 0.330083 0.992678 Fe\n0.830176 0.830176 0.212930 Co\n0.662134 0.168804 0.713290 Co\n0.168804 0.662134 0.713290 Co\n0.830324 0.338467 0.214376 Cu\n0.338467 0.830324 0.214376 Cu\n0.168570 0.168570 0.714448 Cu\n0.827641 0.322515 0.601669 O\n0.520579 0.520579 0.341879 O\n0.672886 0.672886 0.109404 O\n0.992805 0.992805 0.305701 O\n0.993917 0.993917 0.808676 O\n0.322515 0.827641 0.601669 O\n0.966440 0.530118 0.338743 O\n0.530118 0.966440 0.338743 O\n0.159857 0.159857 0.096283 O\n0.841043 0.841043 0.609467 O\n0.494232 0.038664 0.835534 O\n0.038664 0.494232 0.835534 O\n0.338902 0.338902 0.609296 O\n0.669258 0.151006 0.101324 O\n0.481219 0.481219 0.826391 O\n0.151006 0.669258 0.101324 O\n",
"nsites": 28,
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"density": 4.640822301956165,
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"volume": 272.9678614852124,
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"formula_full": "Li4 Fe2 Co3 Cu3 O16",
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"spacegroup": 8
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{
"id": "mp-754018",
"created_at": "2022-09-04T14:43:36.674887Z",
"structure_string": "Mn4 O4 F4\n1.0\n5.102653 0.000060 0.261865\n0.000057 4.745714 -0.000027\n-0.617904 -0.000040 5.817056\nMn O F\n4 4 4\ndirect\n0.227276 0.477210 0.660304 Mn\n0.227271 0.022794 0.160317 Mn\n0.772728 0.977207 0.839685 Mn\n0.772724 0.522790 0.339696 Mn\n0.075043 0.212071 0.897218 O\n0.075042 0.287933 0.397215 O\n0.924959 0.712067 0.602784 O\n0.924957 0.787928 0.102782 O\n0.434063 0.753234 0.868441 F\n0.434055 0.746772 0.368437 F\n0.565946 0.253227 0.631563 F\n0.565937 0.246765 0.131558 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.217742350017165,
"density_atomic": 0.08472651997513779,
"volume": 141.63215960624004,
"volume_molar": 7.107740010763031,
"formula_full": "Mn4 O4 F4",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
"energy": -91.87279269,
"energy_per_atom": -7.6560660574999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.60479269,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0024599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.396000Z",
"spacegroup": 14
},
{
"id": "mp-754019",
"created_at": "2022-09-04T14:43:23.934941Z",
"structure_string": "Na4 Np1 O5\n1.0\n-3.818505 3.818505 2.323426\n3.818505 -3.818505 2.323426\n3.818505 3.818505 -2.323426\nNa Np O\n4 1 5\ndirect\n0.399153 0.199145 0.598298 Na\n0.600847 0.800855 0.401702 Na\n0.800855 0.399153 0.200008 Na\n0.199145 0.600847 0.799992 Na\n0.000000 0.000000 0.000000 Np\n0.500000 0.500000 0.000000 O\n0.076447 0.252668 0.329115 O\n0.923553 0.747332 0.670885 O\n0.747332 0.076447 0.823779 O\n0.252668 0.923553 0.176221 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Np",
"O"
],
"chemical_system": "Na-Np-O",
"density": 5.011297666200031,
"density_atomic": 0.07379457510223,
"volume": 135.5113161929136,
"volume_molar": 8.16068220686593,
"formula_full": "Na4 Np1 O5",
"formula_reduced": "Na4NpO5",
"formula_anonymous": "AB4C5",
"energy": -68.68439021,
"energy_per_atom": -6.868439021,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.24939021,
"band_gap": 0.6496000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9996976,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.386000Z",
"spacegroup": 87
}
]
}