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{
"id": "mp-1105498",
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"structure_string": "Co8 Si12\n1.0\n5.391410 0.000000 0.000000\n0.000000 5.391410 0.000000\n0.000000 0.000000 8.431887\nCo Si\n8 12\ndirect\n0.500000 0.000000 0.130341 Co\n0.500000 0.000000 0.630341 Co\n0.000000 0.500000 0.869659 Co\n0.000000 0.500000 0.369659 Co\n0.500000 0.500000 0.250000 Co\n0.500000 0.500000 0.750000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.346045 0.204882 0.408804 Si\n0.653955 0.795118 0.408804 Si\n0.346045 0.795118 0.908804 Si\n0.653955 0.204882 0.908804 Si\n0.204882 0.653955 0.591196 Si\n0.795118 0.346045 0.591196 Si\n0.795118 0.653955 0.091196 Si\n0.204882 0.346045 0.091196 Si\n0.172419 0.172419 0.750000 Si\n0.827581 0.827581 0.750000 Si\n0.172419 0.827581 0.250000 Si\n0.827581 0.172419 0.250000 Si\n",
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{
"id": "mp-1105497",
"created_at": "2022-09-04T14:41:07.490271Z",
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{
"id": "mp-1105496",
"created_at": "2022-09-04T14:41:51.897902Z",
"structure_string": "Rb4 Hg6 Se8\n1.0\n-3.342620 6.000086 7.402444\n3.342620 -6.000086 7.402444\n3.342620 6.000086 -7.402444\nRb Hg Se\n4 6 8\ndirect\n0.120313 0.770850 0.891163 Rb\n0.879687 0.229150 0.108837 Rb\n0.620313 0.729150 0.349463 Rb\n0.379687 0.270850 0.650537 Rb\n0.250000 0.750000 0.500000 Hg\n0.750000 0.250000 0.500000 Hg\n0.914271 0.750000 0.164271 Hg\n0.585729 0.750000 0.835729 Hg\n0.085729 0.250000 0.835729 Hg\n0.414271 0.250000 0.164271 Hg\n0.232575 0.640148 0.145308 Se\n0.494840 0.087267 0.854692 Se\n0.005160 0.859852 0.592427 Se\n0.267425 0.412733 0.407573 Se\n0.767425 0.359852 0.854692 Se\n0.505160 0.912733 0.145308 Se\n0.994840 0.140148 0.407573 Se\n0.732575 0.587267 0.592427 Se\n",
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"formula_full": "Rb4 Hg6 Se8",
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{
"id": "mp-1105495",
"created_at": "2022-09-04T14:42:51.128855Z",
"structure_string": "Ba2 Hf2 B4 O12\n1.0\n-2.595659 -4.495813 0.000000\n2.595659 -4.495813 0.000000\n0.000000 -2.997209 11.466329\nBa Hf B O\n2 2 4 12\ndirect\n0.499907 0.499907 0.500279 Ba\n0.999907 0.999907 0.000279 Ba\n0.250944 0.250944 0.247167 Hf\n0.750944 0.750944 0.747167 Hf\n0.383076 0.383076 0.850773 B\n0.883076 0.883076 0.350773 B\n0.119609 0.119609 0.641174 B\n0.619609 0.619609 0.141174 B\n0.594010 0.083596 0.853215 O\n0.083596 0.469179 0.853215 O\n0.469179 0.594010 0.853215 O\n0.094010 0.969179 0.353215 O\n0.969179 0.583596 0.353215 O\n0.583596 0.094010 0.353215 O\n0.018606 0.921158 0.638011 O\n0.921158 0.422225 0.638011 O\n0.422225 0.018606 0.638011 O\n0.518606 0.922225 0.138011 O\n0.922225 0.421158 0.138011 O\n0.421158 0.518606 0.138011 O\n",
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"formula_full": "Ba2 Hf2 B4 O12",
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"updated_at": "2021-11-28T01:36:15.373000Z",
"spacegroup": 161
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{
"id": "mp-1105494",
"created_at": "2022-09-04T14:40:56.285702Z",
"structure_string": "K4 Cd4 Ge4 As8\n1.0\n7.977221 0.028162 2.081539\n1.788714 7.941363 2.811156\n0.006807 0.028031 8.869103\nK Cd Ge As\n4 4 4 8\ndirect\n0.457912 0.764843 0.322589 K\n0.542088 0.235157 0.677411 K\n0.441646 0.802415 0.810180 K\n0.558354 0.197585 0.189820 K\n0.993869 0.897527 0.686419 Cd\n0.006131 0.102473 0.313581 Cd\n0.972256 0.823450 0.167307 Cd\n0.027744 0.176550 0.832693 Cd\n0.956434 0.585876 0.598593 Ge\n0.043566 0.414124 0.401407 Ge\n0.156862 0.448852 0.974402 Ge\n0.843138 0.551148 0.025598 Ge\n0.799337 0.871981 0.463308 As\n0.200663 0.128019 0.536692 As\n0.775387 0.407010 0.319366 As\n0.224613 0.592990 0.680634 As\n0.760859 0.866671 0.964164 As\n0.239141 0.133329 0.035836 As\n0.755848 0.447194 0.832654 As\n0.244152 0.552806 0.167346 As\n",
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"formula_full": "K4 Cd4 Ge4 As8",
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"spacegroup": 2
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{
"id": "mp-1105489",
"created_at": "2022-09-04T14:39:40.716421Z",
"structure_string": "Hf1 Co7\n1.0\n-3.561475 0.000000 0.000000\n0.000000 -3.657304 -3.686856\n0.000000 -3.657304 3.686856\nHf Co\n1 7\ndirect\n0.500000 0.500000 0.500000 Hf\n0.500000 0.000000 0.000000 Co\n0.000000 0.232845 0.232845 Co\n0.000000 0.767155 0.767155 Co\n0.000000 0.231263 0.768737 Co\n0.000000 0.768737 0.231263 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n",
"nsites": 8,
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"elements": [
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"formula_full": "Hf1 Co7",
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"updated_at": "2021-11-28T01:34:36.373000Z",
"spacegroup": 123
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{
"id": "mp-1105487",
"created_at": "2022-09-04T14:40:16.441338Z",
"structure_string": "Fe8 Co2 Si2 B4\n1.0\n5.475482 0.000000 0.000000\n0.000000 5.475482 0.000000\n-2.737741 -2.737741 5.145026\nFe Co Si B\n8 2 2 4\ndirect\n0.029142 0.529142 0.726202 Fe\n0.697060 0.197060 0.726202 Fe\n0.197060 0.029142 0.726202 Fe\n0.529142 0.697060 0.726202 Fe\n0.970858 0.470858 0.273798 Fe\n0.302940 0.802940 0.273798 Fe\n0.802940 0.970858 0.273798 Fe\n0.470858 0.302940 0.273798 Fe\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.500000 Si\n0.750000 0.750000 0.500000 Si\n0.379000 0.879000 0.000000 B\n0.621000 0.121000 0.000000 B\n0.121000 0.379000 0.000000 B\n0.879000 0.621000 0.000000 B\n",
"nsites": 16,
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"elements": [
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"chemical_system": "B-Co-Fe-Si",
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"formula_full": "Fe8 Co2 Si2 B4",
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{
"id": "mp-1105485",
"created_at": "2022-09-04T14:42:43.005669Z",
"structure_string": "Ca4 Cr4 O10\n1.0\n-5.440028 0.000000 0.000000\n0.000000 0.000000 -5.630514\n2.720014 -7.538508 2.815257\nCa Cr O\n4 4 10\ndirect\n0.888336 0.417907 0.791481 Ca\n0.096855 0.582093 0.208519 Ca\n0.596855 0.126426 0.208519 Ca\n0.388336 0.873574 0.791481 Ca\n0.483831 0.500000 0.000000 Cr\n0.983831 0.000000 0.000000 Cr\n0.282367 0.183441 0.500000 Cr\n0.782367 0.816559 0.500000 Cr\n0.254541 0.770759 0.031366 O\n0.223175 0.229241 0.968634 O\n0.723175 0.239394 0.968634 O\n0.754541 0.760606 0.031366 O\n0.328751 0.426638 0.728339 O\n0.600413 0.573362 0.271661 O\n0.100413 0.198299 0.271661 O\n0.828751 0.801701 0.728339 O\n0.639731 0.133555 0.500000 O\n0.139731 0.866445 0.500000 O\n",
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"volume": 230.90565957102461,
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"formula_full": "Ca4 Cr4 O10",
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{
"id": "mp-1105484",
"created_at": "2022-09-04T14:45:58.248619Z",
"structure_string": "Sm6 Fe2 O12\n1.0\n4.572187 -5.742090 0.000000\n4.572187 5.742090 0.000000\n0.000000 0.000000 5.595099\nSm Fe O\n6 2 12\ndirect\n0.587418 0.799368 0.041960 Sm\n0.200632 0.412582 0.041960 Sm\n0.412582 0.200632 0.541960 Sm\n0.799368 0.587418 0.541960 Sm\n0.102870 0.897130 0.998139 Sm\n0.897130 0.102870 0.498139 Sm\n0.307206 0.692794 0.573520 Fe\n0.692794 0.307206 0.073520 Fe\n0.173747 0.145866 0.271471 O\n0.854134 0.826253 0.271471 O\n0.826253 0.854134 0.771471 O\n0.145866 0.173747 0.771471 O\n0.606646 0.080753 0.249506 O\n0.919247 0.393354 0.249506 O\n0.393354 0.919247 0.749506 O\n0.080753 0.606646 0.749506 O\n0.541142 0.458858 0.219303 O\n0.458858 0.541142 0.719303 O\n0.285082 0.714918 0.235815 O\n0.714918 0.285082 0.735815 O\n",
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{
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"created_at": "2022-09-04T14:42:48.007566Z",
"structure_string": "Ce6 Sn12 Ru2\n1.0\n2.378327 -8.274311 0.000000\n2.378327 8.274311 0.000000\n0.000000 0.000000 13.316563\nCe Sn Ru\n6 12 2\ndirect\n0.602288 0.397712 0.250000 Ce\n0.397712 0.602288 0.750000 Ce\n0.398994 0.601006 0.405584 Ce\n0.601006 0.398994 0.594416 Ce\n0.398994 0.601006 0.094416 Ce\n0.601006 0.398994 0.905584 Ce\n0.926118 0.073882 0.924255 Sn\n0.073882 0.926118 0.075745 Sn\n0.926118 0.073882 0.575745 Sn\n0.073882 0.926118 0.424255 Sn\n0.960078 0.039922 0.250000 Sn\n0.039922 0.960078 0.750000 Sn\n0.744107 0.255894 0.433974 Sn\n0.255894 0.744106 0.566026 Sn\n0.744107 0.255894 0.066026 Sn\n0.255894 0.744106 0.933974 Sn\n0.232359 0.767641 0.250000 Sn\n0.767641 0.232359 0.750000 Sn\n0.801539 0.198461 0.250000 Ru\n0.198461 0.801539 0.750000 Ru\n",
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{
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"structure_string": "Dy12 Pt4\n1.0\n6.529394 0.000000 0.000000\n0.000000 7.027948 0.000000\n0.000000 0.000000 9.594954\nDy Pt\n12 4\ndirect\n0.321331 0.680032 0.061250 Dy\n0.178669 0.180032 0.438750 Dy\n0.678669 0.319968 0.561250 Dy\n0.821331 0.819968 0.938750 Dy\n0.678669 0.319968 0.938750 Dy\n0.821331 0.819968 0.561250 Dy\n0.321331 0.680032 0.438750 Dy\n0.178669 0.180032 0.061250 Dy\n0.867007 0.528086 0.250000 Dy\n0.632993 0.028086 0.250000 Dy\n0.132993 0.471914 0.750000 Dy\n0.367007 0.971914 0.750000 Dy\n0.051084 0.889432 0.250000 Pt\n0.448916 0.389432 0.250000 Pt\n0.948916 0.110568 0.750000 Pt\n0.551084 0.610568 0.750000 Pt\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Dy",
"Pt"
],
"chemical_system": "Dy-Pt",
"density": 10.297241079108163,
"density_atomic": 0.036339225788751844,
"volume": 440.29556636708844,
"volume_molar": 16.572011729165805,
"formula_full": "Dy12 Pt4",
"formula_reduced": "Dy3Pt",
"formula_anonymous": "AB3",
"energy": -90.88789006,
"energy_per_atom": -5.68049312875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.88789006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036139,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.089000Z",
"spacegroup": 62
},
{
"id": "mp-1105477",
"created_at": "2022-09-04T14:43:41.776024Z",
"structure_string": "La1 Mn3 V4 O12\n1.0\n3.854483 3.854483 3.854483\n3.854483 -3.854483 -3.854483\n-3.854483 3.854483 -3.854483\nLa Mn V O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.749198 0.498396 0.749198 O\n0.250802 0.501604 0.250802 O\n0.250802 0.000000 0.749198 O\n0.749198 0.000000 0.250802 O\n0.000000 0.250802 0.749198 O\n0.000000 0.749198 0.250802 O\n0.501604 0.250802 0.250802 O\n0.498396 0.749198 0.749198 O\n0.250802 0.250802 0.501604 O\n0.749198 0.749198 0.498396 O\n0.250802 0.749198 0.000000 O\n0.749198 0.250802 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Mn",
"V",
"O"
],
"chemical_system": "La-Mn-O-V",
"density": 5.070666099732257,
"density_atomic": 0.08731153039699785,
"volume": 229.06482006513642,
"volume_molar": 6.897302947981618,
"formula_full": "La1 Mn3 V4 O12",
"formula_reduced": "LaMn3V4O12",
"formula_anonymous": "AB3C4D12",
"energy": -174.00711994,
"energy_per_atom": -8.700355996999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.95911994,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.021906,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.167000Z",
"spacegroup": 229
}
]
}