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{
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{
"id": "mp-546226",
"created_at": "2022-09-04T14:48:09.459278Z",
"structure_string": "Ca2 Cu1 O3\n1.0\n-1.656249 1.694526 9.045934\n1.656249 -1.694526 9.045934\n1.656249 1.694526 -9.045934\nCa Cu O\n2 1 3\ndirect\n0.682194 0.182194 0.500000 Ca\n0.317806 0.817806 0.500000 Ca\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 O\n0.811021 0.311021 0.500000 O\n0.188979 0.688979 0.500000 O\n",
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{
"id": "mp-504783",
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"structure_string": "Np8 S12\n1.0\n3.875668 0.000000 0.000000\n0.000000 10.345053 0.000000\n0.000000 0.000000 10.526151\nNp S\n8 12\ndirect\n0.250000 0.316609 0.992490 Np\n0.750000 0.683391 0.007510 Np\n0.750000 0.816609 0.507510 Np\n0.250000 0.183391 0.492490 Np\n0.250000 0.507906 0.313410 Np\n0.750000 0.492094 0.686590 Np\n0.750000 0.007906 0.186590 Np\n0.250000 0.992094 0.813410 Np\n0.250000 0.869075 0.051027 S\n0.750000 0.130925 0.948973 S\n0.750000 0.369075 0.448973 S\n0.250000 0.630925 0.551027 S\n0.250000 0.555021 0.875170 S\n0.750000 0.444979 0.124830 S\n0.750000 0.055021 0.624830 S\n0.250000 0.944979 0.375170 S\n0.250000 0.202964 0.228457 S\n0.750000 0.797036 0.771543 S\n0.750000 0.702964 0.271543 S\n0.250000 0.297036 0.728457 S\n",
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{
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"created_at": "2022-09-04T14:48:09.450349Z",
"structure_string": "Mg2 Cr2 P4 O14\n1.0\n6.284500 -0.246664 1.024858\n0.786774 5.857419 2.534111\n0.725235 -0.507366 7.240089\nMg Cr P O\n2 2 4 14\ndirect\n0.925617 0.288458 0.186887 Mg\n0.074494 0.711657 0.813033 Mg\n0.686414 0.093086 0.779906 Cr\n0.313296 0.906861 0.220278 Cr\n0.175359 0.213390 0.764816 P\n0.824617 0.786602 0.235183 P\n0.620895 0.638115 0.681905 P\n0.379203 0.361892 0.318053 P\n0.745706 0.624855 0.456725 O\n0.254554 0.374999 0.543312 O\n0.017360 0.055243 0.759810 O\n0.982501 0.944913 0.240109 O\n0.609512 0.265053 0.330111 O\n0.390612 0.734965 0.669704 O\n0.359335 0.600671 0.188060 O\n0.640606 0.399353 0.812008 O\n0.937441 0.627579 0.116846 O\n0.062647 0.372517 0.883061 O\n0.637396 0.927050 0.150575 O\n0.362415 0.072738 0.849593 O\n0.236962 0.214348 0.274711 O\n0.763059 0.785658 0.725314 O\n",
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"formula_full": "Mg2 Cr2 P4 O14",
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{
"id": "mp-1218707",
"created_at": "2022-09-04T14:48:09.487733Z",
"structure_string": "Sr2 Se1 S1\n1.0\n7.256674 -2.185688 0.000000\n7.256674 2.185688 0.000000\n6.598352 0.000000 3.728043\nSr Se S\n2 1 1\ndirect\n0.247121 0.247121 0.247121 Sr\n0.752879 0.752879 0.752879 Sr\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 S\n",
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{
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"structure_string": "V2 H2\n1.0\n1.367790 -2.369082 0.000000\n1.367790 2.369082 0.000000\n0.000000 0.000000 4.935968\nV H\n2 2\ndirect\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.333333 0.666667 0.250000 H\n0.666667 0.333333 0.750000 H\n",
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{
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"structure_string": "Na12 Mo4 O16 F4\n1.0\n5.664707 0.000000 0.000000\n0.000000 7.612018 0.000000\n0.000000 0.000000 13.042128\nNa Mo O F\n12 4 16 4\ndirect\n0.227034 0.250000 0.607306 Na\n0.727034 0.250000 0.892694 Na\n0.772966 0.750000 0.392694 Na\n0.272966 0.750000 0.107306 Na\n0.229983 0.539574 0.320648 Na\n0.729983 0.960426 0.179352 Na\n0.770017 0.039574 0.679352 Na\n0.270017 0.460426 0.820648 Na\n0.770017 0.460426 0.679352 Na\n0.270017 0.039574 0.820648 Na\n0.229983 0.960426 0.320648 Na\n0.729983 0.539574 0.179352 Na\n0.709262 0.250000 0.416008 Mo\n0.209262 0.250000 0.083992 Mo\n0.290738 0.750000 0.583992 Mo\n0.790738 0.750000 0.916008 Mo\n0.824169 0.250000 0.544201 O\n0.324169 0.250000 0.955799 O\n0.175831 0.750000 0.455799 O\n0.675831 0.750000 0.044201 O\n0.810589 0.442416 0.349393 O\n0.310589 0.057584 0.150607 O\n0.189411 0.942416 0.650607 O\n0.689411 0.557584 0.849393 O\n0.189411 0.557584 0.650607 O\n0.689411 0.942416 0.849393 O\n0.810589 0.057584 0.349393 O\n0.310589 0.442416 0.150607 O\n0.390452 0.250000 0.421118 O\n0.890452 0.250000 0.078882 O\n0.609548 0.750000 0.578882 O\n0.109548 0.750000 0.921118 O\n0.502116 0.250000 0.732820 F\n0.002116 0.250000 0.767180 F\n0.497884 0.750000 0.267180 F\n0.997884 0.750000 0.232820 F\n",
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{
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{
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"structure_string": "Nb8 Te32 I8\n1.0\n16.137289 0.000000 0.000000\n0.000000 8.169770 0.000000\n0.000000 2.104597 13.307114\nNb Te I\n8 32 8\ndirect\n0.749269 0.246240 0.504465 Nb\n0.244151 0.754872 0.244372 Nb\n0.755849 0.245128 0.755628 Nb\n0.750731 0.246240 0.004465 Nb\n0.249269 0.753760 0.995535 Nb\n0.250731 0.753760 0.495535 Nb\n0.255849 0.754872 0.744372 Nb\n0.744151 0.245128 0.255628 Nb\n0.219252 0.474029 0.647207 Te\n0.780748 0.525971 0.352793 Te\n0.167633 0.989528 0.834904 Te\n0.890921 0.256767 0.375469 Te\n0.667633 0.010472 0.665096 Te\n0.109079 0.743233 0.624531 Te\n0.664518 0.477335 0.603120 Te\n0.719252 0.525971 0.852793 Te\n0.790567 0.967145 0.908743 Te\n0.340044 0.522928 0.885952 Te\n0.342720 0.982592 0.860087 Te\n0.835482 0.477335 0.103120 Te\n0.609079 0.256767 0.875469 Te\n0.709433 0.967145 0.408743 Te\n0.290567 0.032855 0.591257 Te\n0.164518 0.522665 0.896880 Te\n0.335482 0.522665 0.396880 Te\n0.840044 0.477072 0.614048 Te\n0.157280 0.982592 0.360087 Te\n0.899160 0.240017 0.885353 Te\n0.390921 0.743233 0.124531 Te\n0.842720 0.017408 0.639913 Te\n0.657280 0.017408 0.139913 Te\n0.209433 0.032855 0.091257 Te\n0.332367 0.989528 0.334904 Te\n0.159956 0.522928 0.385952 Te\n0.100840 0.759983 0.114647 Te\n0.280748 0.474029 0.147207 Te\n0.399160 0.759983 0.614647 Te\n0.600840 0.240017 0.385353 Te\n0.832367 0.010472 0.165096 Te\n0.659956 0.477072 0.114048 Te\n0.969430 0.620037 0.856224 I\n0.034662 0.125441 0.617324 I\n0.530570 0.620037 0.356224 I\n0.465338 0.125441 0.117324 I\n0.469430 0.379963 0.643776 I\n0.534662 0.874559 0.882676 I\n0.030570 0.379963 0.143776 I\n0.965338 0.874559 0.382676 I\n",
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{
"id": "mp-770535",
"created_at": "2022-09-04T14:48:09.634747Z",
"structure_string": "Mn4 P8 O26\n1.0\n3.102200 6.325792 0.000000\n-3.102200 6.325792 0.000000\n0.000000 6.000154 13.061222\nMn P O\n4 8 26\ndirect\n0.694268 0.750787 0.894192 Mn\n0.249213 0.305732 0.605808 Mn\n0.750787 0.694268 0.394192 Mn\n0.305732 0.249213 0.105808 Mn\n0.808458 0.144525 0.861810 P\n0.144525 0.808458 0.361810 P\n0.183290 0.242023 0.842858 P\n0.757977 0.816710 0.657142 P\n0.242023 0.183290 0.342858 P\n0.816710 0.757977 0.157142 P\n0.855475 0.191542 0.638190 P\n0.191542 0.855475 0.138190 P\n0.619693 0.316155 0.932838 O\n0.877255 0.881773 0.889438 O\n0.316155 0.619693 0.432838 O\n0.900084 0.924833 0.659882 O\n0.990427 0.438773 0.906786 O\n0.396624 0.061972 0.899676 O\n0.268563 0.336119 0.731636 O\n0.881773 0.877255 0.389438 O\n0.924833 0.900084 0.159882 O\n0.663881 0.731437 0.768364 O\n0.938028 0.603376 0.600324 O\n0.561227 0.009573 0.593214 O\n0.438773 0.990427 0.406786 O\n0.061972 0.396624 0.399676 O\n0.336119 0.268563 0.231636 O\n0.075167 0.099916 0.840118 O\n0.118227 0.122745 0.610562 O\n0.731437 0.663881 0.268364 O\n0.603376 0.938028 0.100324 O\n0.009573 0.561227 0.093214 O\n0.737078 0.262922 0.750000 O\n0.099916 0.075167 0.340118 O\n0.683845 0.380307 0.567162 O\n0.122745 0.118227 0.110562 O\n0.262922 0.737078 0.250000 O\n0.380307 0.683845 0.067162 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 2.862004129106346,
"density_atomic": 0.07412847890414583,
"volume": 512.6234958785152,
"volume_molar": 8.123923287009731,
"formula_full": "Mn4 P8 O26",
"formula_reduced": "Mn2P4O13",
"formula_anonymous": "A2B4C13",
"energy": -300.17600508,
"energy_per_atom": -7.899368554736841,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.64200508,
"band_gap": 0.9399,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9992993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.805000Z",
"spacegroup": 15
},
{
"id": "mp-1247582",
"created_at": "2022-09-04T14:48:07.430805Z",
"structure_string": "Sr1 Ca7 Ti3 Mn5 O21\n1.0\n7.930131 -0.034641 0.054316\n-0.033893 7.818560 -0.039260\n0.052060 -0.039612 7.796618\nSr Ca Ti Mn O\n1 7 3 5 21\ndirect\n0.244861 0.267135 0.250944 Sr\n0.266433 0.299203 0.724675 Ca\n0.220013 0.726539 0.278005 Ca\n0.242977 0.704773 0.741483 Ca\n0.773016 0.264964 0.280230 Ca\n0.707266 0.279509 0.744517 Ca\n0.730581 0.742062 0.259326 Ca\n0.739196 0.731872 0.732325 Ca\n0.028051 0.983478 0.985606 Ti\n0.001636 0.997961 0.521763 Ti\n0.495151 0.990495 0.985331 Ti\n0.986043 0.503935 0.021717 Mn\n0.994623 0.499481 0.514923 Mn\n0.509803 0.002188 0.467139 Mn\n0.493083 0.503503 0.994892 Mn\n0.499701 0.508152 0.493479 Mn\n0.967226 0.975051 0.762571 O\n0.006161 0.485948 0.267188 O\n0.993034 0.516468 0.770020 O\n0.581270 0.050002 0.189919 O\n0.592585 0.991840 0.766782 O\n0.496685 0.541242 0.744975 O\n0.257503 0.954710 0.977601 O\n0.221487 0.003813 0.419784 O\n0.244564 0.534752 0.015111 O\n0.257836 0.493919 0.499380 O\n0.794370 0.985679 0.429557 O\n0.732174 0.459686 0.035652 O\n0.739302 0.516566 0.489885 O\n0.984204 0.188911 0.079684 O\n0.994275 0.247458 0.535679 O\n0.955703 0.790419 0.085554 O\n0.022956 0.746577 0.515298 O\n0.450537 0.258185 0.951872 O\n0.506643 0.259801 0.508336 O\n0.535101 0.749082 0.025523 O\n0.483953 0.744642 0.433274 O\n",
"nsites": 37,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.856023477612719,
"density_atomic": 0.07654685843149851,
"volume": 483.36405645061393,
"volume_molar": 7.867260503432926,
"formula_full": "Sr1 Ca7 Ti3 Mn5 O21",
"formula_reduced": "SrCa7Ti3Mn5O21",
"formula_anonymous": "AB3C5D7E21",
"energy": -296.42190291,
"energy_per_atom": -8.01140278135135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.65490291,
"band_gap": 0.0750000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0008656,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.190000Z",
"spacegroup": 1
}
]
}