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{
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{
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],
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"formula_full": "Li4 Mn2 O4 F2",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 12
},
{
"id": "mp-1093953",
"created_at": "2022-09-04T14:41:55.755041Z",
"structure_string": "Ga1 Cu1 Pd2\n1.0\n-4.759358 5.138842 7.263542\n4.759358 -5.138842 7.263542\n4.759358 5.138842 -7.263542\nGa Cu Pd\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Cu\n0.000000 0.258555 0.258555 Pd\n0.000000 0.741445 0.741445 Pd\n",
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"elements": [
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"volume": 710.5948933888651,
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"formula_full": "Ga1 Cu1 Pd2",
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"spacegroup": 71
},
{
"id": "mp-1037407",
"created_at": "2022-09-04T14:41:55.756948Z",
"structure_string": "Mg30 Cu1 Ni1 O32\n1.0\n8.509671 0.000000 0.000000\n0.000000 8.509122 0.000000\n0.000000 0.000000 8.509122\nMg Cu Ni O\n30 1 1 32\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.249838 0.249838 Mg\n0.000000 0.249838 0.750162 Mg\n0.000000 0.750162 0.249838 Mg\n0.000000 0.750162 0.750162 Mg\n0.500000 0.249982 0.249982 Mg\n0.500000 0.249982 0.750018 Mg\n0.500000 0.750018 0.249982 Mg\n0.500000 0.750018 0.750018 Mg\n0.249491 0.000000 0.249508 Mg\n0.249491 0.000000 0.750492 Mg\n0.249637 0.500000 0.250314 Mg\n0.249637 0.500000 0.749686 Mg\n0.750509 0.000000 0.249508 Mg\n0.750509 0.000000 0.750492 Mg\n0.750363 0.500000 0.250314 Mg\n0.750363 0.500000 0.749686 Mg\n0.249491 0.249508 0.000000 Mg\n0.249637 0.250314 0.500000 Mg\n0.249491 0.750492 0.000000 Mg\n0.249637 0.749686 0.500000 Mg\n0.750509 0.249508 0.000000 Mg\n0.750363 0.250314 0.500000 Mg\n0.750509 0.750492 0.000000 Mg\n0.750363 0.749686 0.500000 Mg\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Ni\n0.253339 0.000000 0.000000 O\n0.249944 0.000000 0.500000 O\n0.249944 0.500000 0.000000 O\n0.251304 0.500000 0.500000 O\n0.746661 0.000000 0.000000 O\n0.750056 0.000000 0.500000 O\n0.750056 0.500000 0.000000 O\n0.748696 0.500000 0.500000 O\n0.249834 0.250006 0.250006 O\n0.249834 0.250006 0.749994 O\n0.249834 0.749994 0.250006 O\n0.249834 0.749994 0.749994 O\n0.750166 0.250006 0.250006 O\n0.750166 0.250006 0.749994 O\n0.750166 0.749994 0.250006 O\n0.750166 0.749994 0.749994 O\n0.000000 0.000000 0.253415 O\n0.000000 0.000000 0.746585 O\n0.000000 0.500000 0.248766 O\n0.000000 0.500000 0.751234 O\n0.500000 0.000000 0.250004 O\n0.500000 0.000000 0.749996 O\n0.500000 0.500000 0.250094 O\n0.500000 0.500000 0.749906 O\n0.000000 0.253415 0.000000 O\n0.000000 0.248766 0.500000 O\n0.000000 0.746585 0.000000 O\n0.000000 0.751234 0.500000 O\n0.500000 0.250004 0.000000 O\n0.500000 0.250094 0.500000 O\n0.500000 0.749996 0.000000 O\n0.500000 0.749906 0.500000 O\n",
"nsites": 64,
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"elements": [
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],
"chemical_system": "Cu-Mg-Ni-O",
"density": 3.6743508575015467,
"density_atomic": 0.1038718109491801,
"volume": 616.1440665679005,
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"formula_full": "Mg30 Cu1 Ni1 O32",
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"formula_anonymous": "ABC30D32",
"energy": -403.05532555,
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"updated_at": "2021-11-28T01:35:28.936000Z",
"spacegroup": 123
},
{
"id": "mp-7113",
"created_at": "2022-09-04T14:41:55.758805Z",
"structure_string": "Cr1 Au1 S2\n1.0\n7.219075 -1.777537 0.000000\n7.219075 1.777537 0.000000\n6.781396 0.000000 3.047515\nCr Au S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Au\n0.891559 0.891559 0.891559 S\n0.108441 0.108441 0.108441 S\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Au-Cr-S",
"density": 6.647310194470495,
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"volume": 78.21247890207367,
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"formula_full": "Cr1 Au1 S2",
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"formula_anonymous": "ABC2",
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},
{
"id": "mp-1227199",
"created_at": "2022-09-04T14:42:03.029018Z",
"structure_string": "Ca1 Pr3 Co4 O12\n1.0\n7.680219 0.000000 0.000000\n0.000000 5.443906 0.000000\n0.000000 0.015896 5.461153\nCa Pr Co O\n1 3 4 12\ndirect\n0.500000 0.491810 0.459454 Ca\n0.500000 0.008568 0.960930 Pr\n0.000000 0.508601 0.538867 Pr\n0.000000 0.993351 0.039389 Pr\n0.253680 0.000686 0.499667 Co\n0.746013 0.500082 0.000993 Co\n0.746320 0.000686 0.499667 Co\n0.253987 0.500082 0.000993 Co\n0.500000 0.570735 0.016904 O\n0.500000 0.919233 0.508880 O\n0.000000 0.434658 0.993066 O\n0.000000 0.070370 0.498608 O\n0.289106 0.282519 0.715292 O\n0.718036 0.210940 0.213404 O\n0.790033 0.723609 0.280308 O\n0.213013 0.783502 0.782288 O\n0.209967 0.723609 0.280308 O\n0.786987 0.783502 0.782288 O\n0.710894 0.282519 0.715292 O\n0.281964 0.210940 0.213404 O\n",
"nsites": 20,
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"elements": [
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"density": 6.476306499256517,
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"formula_full": "Ca1 Pr3 Co4 O12",
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{
"id": "mp-1210405",
"created_at": "2022-09-04T14:41:55.770997Z",
"structure_string": "Na8 Sr2 Ge12 O30\n1.0\n5.550747 -9.614175 0.000000\n5.550747 9.614175 0.000000\n0.000000 0.000000 5.994729\nNa Sr Ge O\n8 2 12 30\ndirect\n0.162385 0.286117 0.750000 Na\n0.837615 0.713883 0.250000 Na\n0.713883 0.876268 0.750000 Na\n0.286117 0.123732 0.250000 Na\n0.123732 0.837615 0.750000 Na\n0.876268 0.162385 0.250000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.250000 Sr\n0.387855 0.173520 0.750000 Ge\n0.612145 0.826480 0.250000 Ge\n0.826480 0.214335 0.750000 Ge\n0.173520 0.785665 0.250000 Ge\n0.785665 0.612145 0.750000 Ge\n0.214335 0.387855 0.250000 Ge\n0.500000 0.000000 0.500000 Ge\n0.000000 0.500000 0.500000 Ge\n0.500000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.500000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.078826 0.460942 0.750000 O\n0.921174 0.539058 0.250000 O\n0.539058 0.617884 0.750000 O\n0.460942 0.382116 0.250000 O\n0.382116 0.921174 0.750000 O\n0.617884 0.078826 0.250000 O\n0.206211 0.084843 0.750000 O\n0.793789 0.915157 0.250000 O\n0.915157 0.121367 0.750000 O\n0.084843 0.878633 0.250000 O\n0.878633 0.793789 0.750000 O\n0.121367 0.206211 0.250000 O\n0.466860 0.153020 0.504263 O\n0.533140 0.846980 0.495737 O\n0.846980 0.313840 0.504263 O\n0.533140 0.846980 0.004263 O\n0.153020 0.686160 0.495737 O\n0.466860 0.153020 0.995737 O\n0.686160 0.533140 0.504263 O\n0.153020 0.686160 0.004263 O\n0.313840 0.466860 0.495737 O\n0.846980 0.313840 0.995737 O\n0.313840 0.466860 0.004263 O\n0.686160 0.533140 0.995737 O\n0.446035 0.359258 0.750000 O\n0.553965 0.640742 0.250000 O\n0.640742 0.086777 0.750000 O\n0.359258 0.913223 0.250000 O\n0.913223 0.553965 0.750000 O\n0.086777 0.446035 0.250000 O\n",
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"formula_full": "Na8 Sr2 Ge12 O30",
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{
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"structure_string": "Al2 Cu1 Tc1\n1.0\n-4.793175 4.852266 6.743861\n4.793175 -4.852266 6.743861\n4.793175 4.852266 -6.743861\nAl Cu Tc\n2 1 1\ndirect\n0.247192 0.000000 0.247192 Al\n0.752808 0.000000 0.752808 Al\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Tc\n",
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"formula_full": "Al2 Cu1 Tc1",
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{
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"structure_string": "Sr8 Ta4 Mn4 O24\n1.0\n7.874183 0.000142 0.000048\n0.000048 0.000136 7.874114\n3.936990 -8.383177 3.936963\nSr Ta Mn O\n8 4 4 24\ndirect\n0.125027 0.124959 0.249992 Sr\n0.874905 0.374983 0.750008 Sr\n0.375083 0.875021 0.750008 Sr\n0.624957 0.625106 0.249985 Sr\n0.375073 0.375019 0.749996 Sr\n0.125049 0.625087 0.249997 Sr\n0.624965 0.124946 0.249979 Sr\n0.874890 0.875027 0.750020 Sr\n0.499915 0.499862 0.000252 Ta\n0.249714 0.749552 0.500675 Ta\n0.750416 0.250299 0.499285 Ta\n0.000059 0.000052 0.999791 Ta\n0.249958 0.249792 0.500209 Mn\n0.000084 0.500016 0.999892 Mn\n0.499968 0.000042 0.999944 Mn\n0.750024 0.749977 0.499989 Mn\n0.249550 0.496323 0.500919 O\n0.000162 0.747065 0.999677 O\n0.499870 0.246680 0.000238 O\n0.750395 0.997193 0.499185 O\n0.118436 0.118448 0.763102 O\n0.868622 0.368677 0.262657 O\n0.367947 0.868009 0.264023 O\n0.618172 0.618221 0.763576 O\n0.003621 0.250412 0.499111 O\n0.752944 0.499876 0.000323 O\n0.253327 0.000188 0.999733 O\n0.502817 0.749604 0.500826 O\n0.249550 0.002608 0.500902 O\n0.000161 0.253258 0.999665 O\n0.499875 0.753165 0.000221 O\n0.750387 0.503561 0.499179 O\n0.381544 0.381591 0.236897 O\n0.131325 0.631384 0.737337 O\n0.632003 0.132064 0.735978 O\n0.881813 0.881833 0.236416 O\n0.497312 0.250414 0.499125 O\n0.246742 0.499876 0.000332 O\n0.746887 0.000187 0.999737 O\n0.996450 0.749621 0.500817 O\n",
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{
"id": "mp-771015",
"created_at": "2022-09-04T14:41:55.778679Z",
"structure_string": "Li12 Ni4 As4 C4 O28\n1.0\n0.187633 -0.000275 5.073242\n8.499165 6.570277 0.379725\n-8.498987 6.570085 -0.380440\nLi Ni As C O\n12 4 4 4 28\ndirect\n0.778730 0.173508 0.076472 Li\n0.778767 0.673540 0.576496 Li\n0.221251 0.826501 0.923569 Li\n0.221179 0.326463 0.423551 Li\n0.248015 0.143659 0.875369 Li\n0.247911 0.643658 0.375278 Li\n0.248070 0.374698 0.106418 Li\n0.248078 0.874760 0.606457 Li\n0.751975 0.625351 0.893633 Li\n0.751972 0.125280 0.393585 Li\n0.752043 0.856360 0.124686 Li\n0.752044 0.356337 0.624691 Li\n0.792652 0.035389 0.714383 Ni\n0.207442 0.964570 0.285471 Ni\n0.792650 0.535167 0.214424 Ni\n0.207164 0.464492 0.785358 Ni\n0.720670 0.333460 0.916536 As\n0.720644 0.833413 0.416547 As\n0.279339 0.666504 0.083430 As\n0.279390 0.166605 0.583477 As\n0.689221 0.391483 0.358450 C\n0.689375 0.891599 0.858468 C\n0.310737 0.608552 0.641547 C\n0.310631 0.108472 0.141572 C\n0.373926 0.180892 0.069148 O\n0.374001 0.680959 0.569100 O\n0.626024 0.819159 0.930915 O\n0.625938 0.319108 0.430956 O\n0.933324 0.408751 0.341180 O\n0.933440 0.908890 0.841222 O\n0.066623 0.591236 0.658802 O\n0.066558 0.091156 0.158851 O\n0.505212 0.449522 0.300264 O\n0.505337 0.949697 0.800335 O\n0.494766 0.550462 0.699696 O\n0.494687 0.050362 0.199719 O\n0.378761 0.347183 0.902942 O\n0.378724 0.847095 0.402941 O\n0.621281 0.652770 0.097033 O\n0.621312 0.152987 0.597123 O\n0.166478 0.574590 0.175339 O\n0.166624 0.074725 0.675422 O\n0.833433 0.425383 0.824624 O\n0.833415 0.925319 0.324612 O\n0.832837 0.174198 0.879674 O\n0.832830 0.674156 0.379711 O\n0.833054 0.370192 0.075785 O\n0.833081 0.870276 0.575787 O\n0.166994 0.629768 0.924179 O\n0.167067 0.129719 0.424234 O\n0.167176 0.825778 0.120298 O\n0.167148 0.325850 0.620240 O\n",
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"elements": [
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"As",
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"O"
],
"chemical_system": "As-C-Li-Ni-O",
"density": 3.269655681829169,
"density_atomic": 0.09193007865972452,
"volume": 565.647291486347,
"volume_molar": 6.550783865083713,
"formula_full": "Li12 Ni4 As4 C4 O28",
"formula_reduced": "Li3NiAsCO7",
"formula_anonymous": "ABCD3E7",
"energy": -343.40718294,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -314.00718294,
"band_gap": 2.9590999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.960000Z",
"spacegroup": 11
},
{
"id": "mp-979712",
"created_at": "2022-09-04T14:42:00.028120Z",
"structure_string": "Dy1 Y1 Zn2\n1.0\n0.000000 3.578894 3.578894\n3.578894 0.000000 3.578894\n3.578894 3.578894 0.000000\nDy Y Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Y\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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"Y",
"Zn"
],
"chemical_system": "Dy-Y-Zn",
"density": 6.922936970897909,
"density_atomic": 0.0436298267894719,
"volume": 91.68040064200348,
"volume_molar": 13.802806939983483,
"formula_full": "Dy1 Y1 Zn2",
"formula_reduced": "DyYZn2",
"formula_anonymous": "ABC2",
"energy": -15.02002042,
"energy_per_atom": -3.755005105,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -15.02002042,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0244821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.143000Z",
"spacegroup": 225
},
{
"id": "mp-1233658",
"created_at": "2022-09-04T14:42:03.037250Z",
"structure_string": "Ca1 Fe6 O4 F8\n1.0\n-5.830670 6.158411 3.203557\n-0.731877 5.270900 -2.941117\n-5.258743 0.572133 -3.177276\nCa Fe O F\n1 6 4 8\ndirect\n0.246413 0.292976 0.683081 Ca\n0.796774 0.634294 0.665114 Fe\n0.681823 0.360444 0.297060 Fe\n0.355460 0.705859 0.665787 Fe\n0.097584 0.288310 0.341666 Fe\n0.536475 0.985020 0.107720 Fe\n0.984028 0.958163 0.021925 Fe\n0.331288 0.054371 0.408761 O\n0.696551 0.664692 0.996617 O\n0.981767 0.279035 0.734668 O\n0.964238 0.674473 0.322871 O\n0.651773 0.034315 0.575611 F\n0.364495 0.334839 0.917056 F\n0.247691 0.884756 0.953866 F\n0.962056 0.175641 0.235337 F\n0.639969 0.559459 0.575349 F\n0.079741 0.731656 0.794628 F\n0.404906 0.529346 0.400204 F\n0.718635 0.123182 0.073514 F\n",
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"elements": [
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"O",
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],
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"density": 3.8310764618827577,
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"volume": 256.22019299923966,
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"formula_full": "Ca1 Fe6 O4 F8",
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"updated_at": "2021-11-28T01:35:40.682000Z",
"spacegroup": 1
}
]
}