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{
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{
"id": "mp-761281",
"created_at": "2022-09-04T14:40:43.062317Z",
"structure_string": "Fe2 Sb2 O8\n1.0\n-0.000206 4.695392 -3.123294\n-4.695401 0.000212 -3.123286\n-4.695400 0.000200 3.123285\nFe Sb O\n2 2 8\ndirect\n0.000000 0.509800 0.490200 Fe\n0.499999 0.759786 0.740214 Fe\n0.500000 0.242586 0.257414 Sb\n0.000000 0.992591 0.007410 Sb\n0.803441 0.753800 0.049641 O\n0.303440 0.200352 0.496208 O\n0.696560 0.807231 0.496209 O\n0.196560 0.753800 0.442760 O\n0.808376 0.244984 0.563392 O\n0.308380 0.686663 0.004956 O\n0.691620 0.303424 0.004957 O\n0.191624 0.244984 0.946640 O\n",
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"spacegroup": 109
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{
"id": "mp-1187995",
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"structure_string": "Yb6 Sm2\n1.0\n3.788323 -6.561568 0.000000\n3.788323 6.561568 0.000000\n0.000000 0.000000 6.119458\nYb Sm\n6 2\ndirect\n0.170187 0.340373 0.250000 Yb\n0.659627 0.829813 0.250000 Yb\n0.170187 0.829813 0.250000 Yb\n0.829813 0.659627 0.750000 Yb\n0.340373 0.170187 0.750000 Yb\n0.829813 0.170187 0.750000 Yb\n0.333333 0.666667 0.750000 Sm\n0.666667 0.333333 0.250000 Sm\n",
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"formula_full": "Yb6 Sm2",
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{
"id": "mp-1198118",
"created_at": "2022-09-04T14:40:54.348222Z",
"structure_string": "Fe2 H20 N6 O28\n1.0\n6.913713 0.000000 0.000000\n2.478345 6.798617 0.000000\n2.094309 -0.252119 11.841040\nFe H N O\n2 20 6 28\ndirect\n0.718298 0.273747 0.748383 Fe\n0.281702 0.726253 0.251617 Fe\n0.059594 0.375198 0.661668 H\n0.940406 0.624802 0.338332 H\n0.915866 0.524610 0.770106 H\n0.084134 0.475390 0.229894 H\n0.756088 0.100825 0.952811 H\n0.243912 0.899175 0.047189 H\n0.768976 0.324407 0.956547 H\n0.231024 0.675593 0.043453 H\n0.050893 0.945218 0.748426 H\n0.949107 0.054782 0.251574 H\n0.933077 0.931145 0.643568 H\n0.066923 0.068855 0.356432 H\n0.410210 0.141356 0.852103 H\n0.589790 0.858644 0.147897 H\n0.524115 0.027892 0.728220 H\n0.475885 0.972108 0.271780 H\n0.530131 0.310588 0.562234 H\n0.469869 0.689412 0.437766 H\n0.767060 0.319598 0.522678 H\n0.232940 0.680402 0.477322 H\n0.352537 0.651981 0.772799 N\n0.647463 0.348019 0.227201 N\n0.780334 0.711147 0.961801 N\n0.219666 0.288853 0.038199 N\n0.736043 0.783344 0.537148 N\n0.263957 0.216656 0.462852 N\n0.780388 0.212038 0.908323 O\n0.219612 0.787962 0.091677 O\n0.926146 0.417128 0.716459 O\n0.073854 0.582872 0.283541 O\n0.954083 0.022593 0.697381 O\n0.045917 0.977407 0.302619 O\n0.497992 0.145307 0.775837 O\n0.502008 0.854693 0.224163 O\n0.666509 0.297456 0.585035 O\n0.333491 0.702544 0.414965 O\n0.520319 0.540928 0.810632 O\n0.479681 0.459072 0.189368 O\n0.290391 0.591324 0.695783 O\n0.709609 0.408676 0.304217 O\n0.262229 0.818719 0.819285 O\n0.737771 0.181281 0.180715 O\n0.721955 0.688697 0.453091 O\n0.278045 0.311303 0.546909 O\n0.913440 0.792803 0.545150 O\n0.086560 0.207197 0.454850 O\n0.576633 0.863207 0.609211 O\n0.423367 0.136793 0.390789 O\n0.758395 0.559796 0.008791 O\n0.241605 0.440204 0.991209 O\n0.859891 0.712551 0.859127 O\n0.140109 0.287449 0.140873 O\n0.720193 0.872203 0.020341 O\n0.279807 0.127797 0.979659 O\n",
"nsites": 56,
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"elements": [
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"N",
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],
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"density_atomic": 0.10061581644982043,
"volume": 556.5725347756689,
"volume_molar": 5.985282406373346,
"formula_full": "Fe2 H20 N6 O28",
"formula_reduced": "FeH10N3O14",
"formula_anonymous": "AB3C10D14",
"energy": -336.30924404,
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"spacegroup": 2
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{
"id": "mp-11883",
"created_at": "2022-09-04T14:40:54.366156Z",
"structure_string": "Mg4 Ir8\n1.0\n2.606239 -4.514138 0.000000\n2.606239 4.514138 0.000000\n0.000000 0.000000 8.453040\nMg Ir\n4 8\ndirect\n0.333333 0.666667 0.069374 Mg\n0.666667 0.333333 0.569374 Mg\n0.666667 0.333333 0.930626 Mg\n0.333333 0.666667 0.430626 Mg\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.828138 0.656276 0.250000 Ir\n0.171862 0.828138 0.750000 Ir\n0.656276 0.828138 0.750000 Ir\n0.343724 0.171862 0.250000 Ir\n0.828138 0.171862 0.250000 Ir\n0.171862 0.343724 0.750000 Ir\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Ir-Mg",
"density": 13.649702196175793,
"density_atomic": 0.06033221296660592,
"volume": 198.89872109683824,
"volume_molar": 9.981634128576177,
"formula_full": "Mg4 Ir8",
"formula_reduced": "MgIr2",
"formula_anonymous": "AB2",
"energy": -80.74682186,
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"updated_at": "2021-11-28T01:34:58.218000Z",
"spacegroup": 194
},
{
"id": "mp-755649",
"created_at": "2022-09-04T14:40:54.368592Z",
"structure_string": "K4 Eu4 O6\n1.0\n7.151944 0.000000 0.000000\n0.000000 7.038511 0.000000\n0.000000 3.271339 6.282421\nK Eu O\n4 4 6\ndirect\n0.352940 0.824790 0.926371 K\n0.147060 0.824790 0.426371 K\n0.852940 0.175210 0.573629 K\n0.647060 0.175210 0.073629 K\n0.623673 0.670408 0.569610 Eu\n0.123673 0.329592 0.930390 Eu\n0.876327 0.670408 0.069610 Eu\n0.376327 0.329592 0.430390 Eu\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.897052 0.598729 0.771932 O\n0.397052 0.401271 0.728068 O\n0.602948 0.598729 0.271932 O\n0.102948 0.401271 0.228068 O\n",
"nsites": 14,
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"elements": [
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"Eu",
"O"
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"chemical_system": "Eu-K-O",
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"volume": 316.25102012401527,
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"formula_full": "K4 Eu4 O6",
"formula_reduced": "K2Eu2O3",
"formula_anonymous": "A2B2C3",
"energy": -107.85891217,
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{
"id": "mp-1192256",
"created_at": "2022-09-04T14:40:54.368332Z",
"structure_string": "Dy6 Ga2 Co2 S14\n1.0\n4.770407 -8.262588 0.000000\n4.770407 8.262588 0.000000\n0.000000 0.000000 6.133638\nDy Ga Co S\n6 2 2 14\ndirect\n0.154460 0.373293 0.824367 Dy\n0.218833 0.845540 0.824367 Dy\n0.626707 0.781167 0.824367 Dy\n0.845540 0.626707 0.324367 Dy\n0.781167 0.154460 0.324367 Dy\n0.373293 0.218833 0.324367 Dy\n0.666667 0.333333 0.896107 Ga\n0.333333 0.666667 0.396107 Ga\n0.000000 0.000000 0.490371 Co\n0.000000 0.000000 0.990371 Co\n0.433090 0.518800 0.553833 S\n0.085710 0.566910 0.553833 S\n0.481200 0.914290 0.553833 S\n0.566910 0.481200 0.053833 S\n0.914290 0.433090 0.053833 S\n0.518800 0.085710 0.053833 S\n0.666667 0.333333 0.529280 S\n0.333333 0.666667 0.029280 S\n0.871960 0.095562 0.733891 S\n0.223602 0.128040 0.733891 S\n0.904438 0.776398 0.733891 S\n0.128040 0.904438 0.233891 S\n0.776398 0.871960 0.233891 S\n0.095562 0.223602 0.233891 S\n",
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"elements": [
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"formula_full": "Dy6 Ga2 Co2 S14",
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"spacegroup": 173
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{
"id": "mp-1217392",
"created_at": "2022-09-04T14:40:54.370681Z",
"structure_string": "Tl10 Re12 S16 Cl14\n1.0\n17.660419 -4.795142 0.000000\n17.660419 4.795142 0.000000\n16.358446 0.000000 8.202745\nTl Re S Cl\n10 12 16 14\ndirect\n0.749053 0.449600 0.050014 Tl\n0.449600 0.050014 0.749053 Tl\n0.050014 0.749053 0.449600 Tl\n0.550014 0.949600 0.249053 Tl\n0.949600 0.249053 0.550014 Tl\n0.249053 0.550014 0.949600 Tl\n0.843828 0.843828 0.843828 Tl\n0.343828 0.343828 0.343828 Tl\n0.157658 0.157658 0.157658 Tl\n0.657658 0.657658 0.657658 Tl\n0.349257 0.660092 0.552011 Re\n0.660092 0.552011 0.349257 Re\n0.552011 0.349257 0.660092 Re\n0.052011 0.160092 0.849257 Re\n0.160092 0.849257 0.052011 Re\n0.849257 0.052011 0.160092 Re\n0.650501 0.339676 0.448253 Re\n0.339676 0.448253 0.650501 Re\n0.448253 0.650501 0.339676 Re\n0.948253 0.839676 0.150501 Re\n0.839676 0.150501 0.948253 Re\n0.150501 0.948253 0.839676 Re\n0.556846 0.556846 0.556846 S\n0.056846 0.056846 0.056846 S\n0.443128 0.443128 0.443128 S\n0.943128 0.943128 0.943128 S\n0.261172 0.459550 0.836446 S\n0.459550 0.836446 0.261172 S\n0.836446 0.261172 0.459550 S\n0.336446 0.959550 0.761172 S\n0.959550 0.761172 0.336446 S\n0.761172 0.336446 0.959550 S\n0.739407 0.539622 0.163672 S\n0.539622 0.163672 0.739407 S\n0.163672 0.739407 0.539622 S\n0.663672 0.039622 0.239407 S\n0.039622 0.239407 0.663672 S\n0.239407 0.663672 0.039622 S\n0.145891 0.865973 0.631245 Cl\n0.865973 0.631245 0.145891 Cl\n0.631245 0.145891 0.865973 Cl\n0.131245 0.365973 0.645891 Cl\n0.365973 0.645891 0.131245 Cl\n0.645891 0.131245 0.365973 Cl\n0.852537 0.129773 0.374713 Cl\n0.129773 0.374713 0.852537 Cl\n0.374713 0.852537 0.129773 Cl\n0.874713 0.629773 0.352537 Cl\n0.629773 0.352537 0.874713 Cl\n0.352537 0.874713 0.629773 Cl\n0.236396 0.236396 0.236396 Cl\n0.736396 0.736396 0.736396 Cl\n",
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"formula_full": "Tl10 Re12 S16 Cl14",
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{
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"structure_string": "Yb4 Ga4 Pd4\n1.0\n4.308760 0.000000 0.000000\n0.000000 7.144109 0.000000\n0.000000 0.000000 7.785000\nYb Ga Pd\n4 4 4\ndirect\n0.250000 0.981077 0.312144 Yb\n0.250000 0.481077 0.187856 Yb\n0.750000 0.018923 0.687856 Yb\n0.750000 0.518923 0.812144 Yb\n0.250000 0.338206 0.572566 Ga\n0.250000 0.838206 0.927434 Ga\n0.750000 0.661794 0.427434 Ga\n0.750000 0.161794 0.072566 Ga\n0.250000 0.212459 0.891131 Pd\n0.250000 0.712459 0.608869 Pd\n0.750000 0.787541 0.108869 Pd\n0.750000 0.287541 0.391131 Pd\n",
"nsites": 12,
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"formula_full": "Yb4 Ga4 Pd4",
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{
"id": "mp-30089",
"created_at": "2022-09-04T14:40:54.455374Z",
"structure_string": "Cs2 H6 O4\n1.0\n-2.194330 2.194330 7.188753\n2.194330 -2.194330 7.188753\n2.194330 2.194330 -7.188753\nCs H O\n2 6 4\ndirect\n0.750000 0.250000 0.500000 Cs\n0.000000 0.000000 0.000000 Cs\n0.375000 0.625000 0.250000 H\n0.375000 0.625000 0.750000 H\n0.875000 0.625000 0.250000 H\n0.375000 0.125000 0.750000 H\n0.250000 0.750000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.335584 0.835584 0.500000 O\n0.414416 0.414416 0.000000 O\n0.585584 0.585584 0.000000 O\n0.164416 0.664416 0.500000 O\n",
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{
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"structure_string": "Mg4 Cu4 P8 O28\n1.0\n8.276941 0.000000 0.000000\n0.000000 6.975905 0.000000\n0.000000 3.270495 8.692604\nMg Cu P O\n4 4 8 28\ndirect\n0.938260 0.310026 0.816327 Mg\n0.438260 0.689974 0.683673 Mg\n0.561740 0.310026 0.316327 Mg\n0.061740 0.689974 0.183673 Mg\n0.069732 0.766657 0.608915 Cu\n0.930268 0.233343 0.391085 Cu\n0.569732 0.233343 0.891085 Cu\n0.430268 0.766657 0.108915 Cu\n0.732834 0.932026 0.243991 P\n0.230213 0.465709 0.971319 P\n0.767166 0.932026 0.743991 P\n0.269787 0.465709 0.471319 P\n0.232834 0.067974 0.256009 P\n0.730213 0.534291 0.528681 P\n0.769787 0.534291 0.028681 P\n0.267166 0.067974 0.756009 P\n0.182455 0.252258 0.100309 O\n0.609417 0.882915 0.685666 O\n0.890583 0.882915 0.185666 O\n0.393420 0.451811 0.895024 O\n0.817545 0.747742 0.899691 O\n0.091318 0.042400 0.369905 O\n0.606580 0.548189 0.104976 O\n0.090916 0.507028 0.858543 O\n0.258480 0.626594 0.551617 O\n0.908682 0.957600 0.630095 O\n0.408682 0.042400 0.869905 O\n0.760446 0.120789 0.793963 O\n0.260446 0.879211 0.706037 O\n0.317545 0.252258 0.600309 O\n0.591318 0.957600 0.130095 O\n0.109417 0.117085 0.814334 O\n0.239554 0.879211 0.206037 O\n0.909084 0.492972 0.141457 O\n0.241520 0.626594 0.051617 O\n0.758480 0.373406 0.948383 O\n0.893420 0.548189 0.604976 O\n0.409084 0.507028 0.358543 O\n0.590916 0.492972 0.641457 O\n0.390583 0.117085 0.314334 O\n0.739554 0.120789 0.293963 O\n0.106580 0.451811 0.395024 O\n0.741520 0.373406 0.448383 O\n0.682455 0.747742 0.399691 O\n",
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"elements": [
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],
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"formula_full": "Mg4 Cu4 P8 O28",
"formula_reduced": "MgCuP2O7",
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"formation_energy": null,
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"energy_uncorrected": -294.79577971,
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"updated_at": "2021-11-28T01:34:58.180000Z",
"spacegroup": 14
},
{
"id": "mp-1104669",
"created_at": "2022-09-04T14:40:54.351536Z",
"structure_string": "Ca10 Pd4\n1.0\n3.330912 8.333389 0.000000\n-3.330912 8.333389 0.000000\n0.000000 0.988442 7.616598\nCa Pd\n10 4\ndirect\n0.019029 0.798553 0.918834 Ca\n0.201447 0.980971 0.581166 Ca\n0.980971 0.201447 0.081166 Ca\n0.798553 0.019029 0.418834 Ca\n0.363143 0.202417 0.819673 Ca\n0.797583 0.636857 0.680327 Ca\n0.636857 0.797583 0.180327 Ca\n0.202417 0.363143 0.319673 Ca\n0.578711 0.421289 0.750000 Ca\n0.421289 0.578711 0.250000 Ca\n0.183599 0.595675 0.581049 Pd\n0.404325 0.816401 0.918951 Pd\n0.816401 0.404325 0.418951 Pd\n0.595675 0.183599 0.081049 Pd\n",
"nsites": 14,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ca-Pd",
"density": 3.2456007285461657,
"density_atomic": 0.03310946715236705,
"volume": 422.8397858405014,
"volume_molar": 18.18857649471253,
"formula_full": "Ca10 Pd4",
"formula_reduced": "Ca5Pd2",
"formula_anonymous": "A2B5",
"energy": -47.79466619,
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"energy_uncorrected": -47.79466619,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:02.199000Z",
"spacegroup": 15
},
{
"id": "mp-556850",
"created_at": "2022-09-04T14:40:54.359247Z",
"structure_string": "Ba2 Mn2 F8\n1.0\n2.140532 -7.725842 0.000000\n2.140532 7.725842 0.000000\n0.000000 0.000000 6.098061\nBa Mn F\n2 2 8\ndirect\n0.157654 0.842346 0.053523 Ba\n0.842346 0.157654 0.553523 Ba\n0.583551 0.416449 0.502676 Mn\n0.416449 0.583551 0.002676 Mn\n0.081343 0.918657 0.475997 F\n0.918657 0.081343 0.975997 F\n0.537647 0.462353 0.158838 F\n0.462353 0.537647 0.658838 F\n0.298973 0.701027 0.808341 F\n0.701027 0.298973 0.308341 F\n0.335497 0.664503 0.281024 F\n0.664503 0.335497 0.781024 F\n",
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],
"chemical_system": "Ba-F-Mn",
"density": 4.417164096307837,
"density_atomic": 0.05949657135094334,
"volume": 201.69229465707247,
"volume_molar": 10.121828238602385,
"formula_full": "Ba2 Mn2 F8",
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"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:35:00.956000Z",
"spacegroup": 36
}
]
}