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{
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{
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{
"id": "mp-973938",
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"structure_string": "Lu2 Co2 Ge4\n1.0\n2.032776 -8.346419 0.000000\n2.032776 8.346419 0.000000\n0.000000 0.000000 4.119456\nLu Co Ge\n2 2 4\ndirect\n0.109802 0.890198 0.250000 Lu\n0.890198 0.109802 0.750000 Lu\n0.321641 0.678359 0.250000 Co\n0.678359 0.321641 0.750000 Co\n0.748623 0.251377 0.250000 Ge\n0.251377 0.748623 0.750000 Ge\n0.456023 0.543977 0.250000 Ge\n0.543977 0.456023 0.750000 Ge\n",
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{
"id": "mp-19424",
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"structure_string": "Ti4 Co4 O12\n1.0\n-1.661950 -4.223716 2.343996\n2.872430 -4.224563 0.000601\n4.497545 -0.027660 8.723971\nTi Co O\n4 4 12\ndirect\n0.927908 0.927687 0.216337 Ti\n0.427823 0.427886 0.716345 Ti\n0.572176 0.572113 0.283660 Ti\n0.072097 0.072313 0.783661 Ti\n0.322476 0.322441 0.032612 Co\n0.677526 0.677557 0.967388 Co\n0.822264 0.822684 0.532602 Co\n0.177736 0.177316 0.467397 Co\n0.142359 0.807037 0.630934 O\n0.642573 0.307006 0.130790 O\n0.080356 0.357330 0.869184 O\n0.580216 0.857215 0.369322 O\n0.693097 0.080290 0.869216 O\n0.193025 0.580454 0.369214 O\n0.419783 0.142788 0.630680 O\n0.919640 0.642675 0.130818 O\n0.357421 0.692993 0.869210 O\n0.857639 0.192963 0.369067 O\n0.806976 0.419546 0.630783 O\n0.306910 0.919708 0.130781 O\n",
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"formula_full": "Ti4 Co4 O12",
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{
"id": "mp-505713",
"created_at": "2022-09-04T14:45:28.450340Z",
"structure_string": "Cs2 Tm2 Zn2 Se6\n1.0\n2.069635 -8.137174 0.000000\n2.069635 8.137174 0.000000\n0.000000 0.000000 10.911962\nCs Tm Zn Se\n2 2 2 6\ndirect\n0.257694 0.742306 0.750000 Cs\n0.742306 0.257694 0.250000 Cs\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.539585 0.460415 0.750000 Zn\n0.460415 0.539585 0.250000 Zn\n0.615212 0.384788 0.943993 Se\n0.384788 0.615212 0.056007 Se\n0.384788 0.615212 0.443993 Se\n0.615212 0.384788 0.556007 Se\n0.946012 0.053988 0.750000 Se\n0.053988 0.946012 0.250000 Se\n",
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],
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"density": 5.458940116207776,
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"volume": 367.5362700386693,
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"formula_full": "Cs2 Tm2 Zn2 Se6",
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"formula_anonymous": "ABCD3",
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{
"id": "mp-734006",
"created_at": "2022-09-04T14:45:31.060213Z",
"structure_string": "K4 Ba4 P12 O40\n1.0\n17.556424 0.000000 0.000000\n0.000000 7.226628 0.000000\n0.000000 6.248964 7.517843\nK Ba P O\n4 4 12 40\ndirect\n0.755444 0.893224 0.611299 K\n0.744556 0.893224 0.111299 K\n0.244556 0.106776 0.388701 K\n0.255444 0.106776 0.888701 K\n0.954521 0.073933 0.772097 Ba\n0.545479 0.073933 0.272097 Ba\n0.045479 0.926067 0.227903 Ba\n0.454521 0.926067 0.727903 Ba\n0.607276 0.462252 0.738636 P\n0.892724 0.462252 0.238636 P\n0.392724 0.537748 0.261364 P\n0.107276 0.537748 0.761364 P\n0.752169 0.382254 0.622413 P\n0.747831 0.382254 0.122413 P\n0.247831 0.617746 0.377587 P\n0.252169 0.617746 0.877587 P\n0.894918 0.423732 0.961434 P\n0.605082 0.423732 0.461434 P\n0.105082 0.576268 0.038566 P\n0.394918 0.576268 0.538566 P\n0.696089 0.375843 0.759826 O\n0.803911 0.375843 0.259826 O\n0.303911 0.624157 0.240174 O\n0.196089 0.624157 0.740174 O\n0.570575 0.364675 0.641642 O\n0.929425 0.364675 0.141642 O\n0.429425 0.635325 0.358358 O\n0.070575 0.635325 0.858358 O\n0.692235 0.324226 0.526139 O\n0.807765 0.324226 0.026139 O\n0.307765 0.675774 0.473861 O\n0.192235 0.675774 0.973861 O\n0.573925 0.310429 0.922229 O\n0.926075 0.310429 0.422229 O\n0.426075 0.689571 0.077771 O\n0.073925 0.689571 0.577771 O\n0.604431 0.730975 0.619482 O\n0.895569 0.730975 0.119482 O\n0.395569 0.269025 0.380518 O\n0.104431 0.269025 0.880518 O\n0.784976 0.631152 0.488331 O\n0.715024 0.631152 0.988331 O\n0.215024 0.368848 0.511669 O\n0.284976 0.368848 0.011669 O\n0.802649 0.166850 0.734606 O\n0.697351 0.166850 0.234606 O\n0.197351 0.833150 0.265394 O\n0.302649 0.833150 0.765394 O\n0.935123 0.254327 0.947633 O\n0.564877 0.254327 0.447633 O\n0.064877 0.745673 0.052367 O\n0.435123 0.745673 0.552367 O\n0.607714 0.689503 0.311478 O\n0.892286 0.689503 0.811478 O\n0.392286 0.310497 0.688522 O\n0.107714 0.310497 0.188522 O\n0.076810 0.410906 0.505785 O\n0.423190 0.410906 0.005785 O\n0.923190 0.589094 0.494215 O\n0.576810 0.589094 0.994215 O\n",
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{
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"structure_string": "Na1 B1\n1.0\n0.000000 2.683869 2.683869\n2.683869 0.000000 2.683869\n2.683869 2.683869 0.000000\nNa B\n1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 B\n",
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{
"id": "mp-557224",
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"structure_string": "Hg4 Se4 O12\n1.0\n10.376502 0.000000 0.000000\n0.000000 4.632233 0.000000\n0.000000 1.689026 7.306097\nHg Se O\n4 4 12\ndirect\n0.831713 0.893368 0.402491 Hg\n0.168287 0.106632 0.597509 Hg\n0.331713 0.106632 0.097509 Hg\n0.668287 0.893368 0.902491 Hg\n0.417647 0.672599 0.677406 Se\n0.082353 0.672599 0.177406 Se\n0.917647 0.327401 0.822594 Se\n0.582353 0.327401 0.322594 Se\n0.528288 0.174420 0.138772 O\n0.718428 0.493691 0.226492 O\n0.281572 0.506309 0.773508 O\n0.355055 0.990536 0.528403 O\n0.028288 0.825580 0.361228 O\n0.144945 0.990536 0.028403 O\n0.644945 0.009464 0.471597 O\n0.971712 0.174420 0.638772 O\n0.471712 0.825580 0.861228 O\n0.218428 0.506309 0.273508 O\n0.855055 0.009464 0.971597 O\n0.781572 0.493691 0.726492 O\n",
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{
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"structure_string": "Ca8 Sn20 Pt12\n1.0\n4.509855 0.000000 0.000000\n0.000000 7.499499 0.000000\n0.000000 0.000000 26.795134\nCa Sn Pt\n8 20 12\ndirect\n0.750000 0.253060 0.923384 Ca\n0.250000 0.746940 0.076616 Ca\n0.750000 0.753060 0.576616 Ca\n0.250000 0.246940 0.423384 Ca\n0.750000 0.285424 0.226627 Ca\n0.250000 0.714576 0.773373 Ca\n0.750000 0.785424 0.273373 Ca\n0.250000 0.214576 0.726627 Ca\n0.250000 0.464222 0.543385 Sn\n0.250000 0.039905 0.543546 Sn\n0.750000 0.960095 0.456454 Sn\n0.250000 0.539905 0.956454 Sn\n0.750000 0.460095 0.043546 Sn\n0.750000 0.378037 0.798236 Sn\n0.750000 0.535778 0.456615 Sn\n0.250000 0.964222 0.956615 Sn\n0.750000 0.035778 0.043385 Sn\n0.250000 0.787893 0.368980 Sn\n0.750000 0.212107 0.631020 Sn\n0.250000 0.287893 0.131020 Sn\n0.750000 0.907505 0.153059 Sn\n0.250000 0.621963 0.201764 Sn\n0.750000 0.878037 0.701764 Sn\n0.250000 0.121963 0.298236 Sn\n0.250000 0.592495 0.653059 Sn\n0.250000 0.092495 0.846941 Sn\n0.750000 0.407505 0.346941 Sn\n0.750000 0.712107 0.868980 Sn\n0.750000 0.000436 0.799576 Pt\n0.250000 0.743941 0.472600 Pt\n0.750000 0.256059 0.527400 Pt\n0.250000 0.243941 0.027400 Pt\n0.750000 0.756059 0.972600 Pt\n0.250000 0.959605 0.642807 Pt\n0.750000 0.040395 0.357193 Pt\n0.250000 0.459605 0.857193 Pt\n0.750000 0.540395 0.142807 Pt\n0.250000 0.499564 0.299576 Pt\n0.750000 0.500436 0.700424 Pt\n0.250000 0.999564 0.200424 Pt\n",
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{
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{
"id": "mp-28579",
"created_at": "2022-09-04T14:45:31.078773Z",
"structure_string": "Hg12 Te8 I8\n1.0\n5.136727 7.352326 0.000000\n-5.136727 7.352326 0.000000\n0.000000 2.248285 14.552189\nHg Te I\n12 8 8\ndirect\n0.123291 0.108983 0.828716 Hg\n0.891017 0.876709 0.671284 Hg\n0.876709 0.891017 0.171284 Hg\n0.108983 0.123291 0.328716 Hg\n0.303519 0.755186 0.521436 Hg\n0.244814 0.696481 0.978564 Hg\n0.696481 0.244814 0.478564 Hg\n0.755186 0.303519 0.021436 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.000000 Hg\n0.670160 0.329840 0.750000 Hg\n0.329840 0.670160 0.250000 Hg\n0.880372 0.393645 0.850496 Te\n0.606355 0.119628 0.649504 Te\n0.119628 0.606355 0.149504 Te\n0.393645 0.880372 0.350496 Te\n0.408825 0.873572 0.866163 Te\n0.126428 0.591175 0.633837 Te\n0.591175 0.126428 0.133837 Te\n0.873572 0.408825 0.366163 Te\n0.609344 0.638888 0.617699 I\n0.361112 0.390656 0.882301 I\n0.390656 0.361112 0.382301 I\n0.638888 0.609344 0.117699 I\n0.085593 0.134512 0.118411 I\n0.865488 0.914407 0.381589 I\n0.914407 0.865488 0.881589 I\n0.134512 0.085593 0.618411 I\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Hg",
"Te",
"I"
],
"chemical_system": "Hg-I-Te",
"density": 6.712235158432264,
"density_atomic": 0.025473491121994343,
"volume": 1099.1818854316446,
"volume_molar": 23.640814410398413,
"formula_full": "Hg12 Te8 I8",
"formula_reduced": "Hg3(TeI)2",
"formula_anonymous": "A2B2C3",
"energy": -54.35224208,
"energy_per_atom": -1.9411515028571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.94424208,
"band_gap": 1.3534999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001062,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.485000Z",
"spacegroup": 15
},
{
"id": "mp-30547",
"created_at": "2022-09-04T14:45:32.082438Z",
"structure_string": "Rb2 Cr6 O16\n1.0\n2.265554 4.725140 0.413059\n-0.119628 -0.076179 16.453845\n5.239923 0.054176 0.413061\nRb Cr O\n2 6 16\ndirect\n0.000002 0.000014 0.000000 Rb\n0.000007 0.499987 0.000001 Rb\n0.000011 0.250011 0.999994 Cr\n0.000006 0.749984 0.000003 Cr\n0.630336 0.848208 0.630340 Cr\n0.369654 0.151801 0.369664 Cr\n0.369675 0.651790 0.369670 Cr\n0.630339 0.348203 0.630342 Cr\n0.220137 0.218885 0.220136 O\n0.220140 0.718865 0.220143 O\n0.779854 0.281135 0.779848 O\n0.779849 0.781121 0.779851 O\n0.678803 0.441346 0.678802 O\n0.678790 0.941341 0.678789 O\n0.321196 0.058662 0.321205 O\n0.321198 0.558646 0.321194 O\n0.275776 0.335690 0.776492 O\n0.275793 0.835676 0.776492 O\n0.223502 0.164326 0.724234 O\n0.223497 0.664309 0.724226 O\n0.724229 0.164325 0.223505 O\n0.724228 0.664310 0.223496 O\n0.776492 0.335690 0.275779 O\n0.776487 0.835675 0.275794 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Rb",
"Cr",
"O"
],
"chemical_system": "Cr-O-Rb",
"density": 3.0244064619257514,
"density_atomic": 0.059158221185194204,
"volume": 405.69171146759544,
"volume_molar": 10.179719131763191,
"formula_full": "Rb2 Cr6 O16",
"formula_reduced": "RbCr3O8",
"formula_anonymous": "AB3C8",
"energy": -185.81477744,
"energy_per_atom": -7.742282393333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.82877744,
"band_gap": 1.5565,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9667856,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.912000Z",
"spacegroup": 12
}
]
}