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{
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"results": [
{
"id": "mp-1022213",
"created_at": "2022-09-04T14:44:43.046698Z",
"structure_string": "Mg12 Nb2 Fe2\n1.0\n4.830719 0.000000 0.000000\n0.000000 5.726148 0.000000\n0.000000 0.000000 10.908532\nMg Nb Fe\n12 2 2\ndirect\n0.500000 0.251012 0.426097 Mg\n0.500000 0.748988 0.426097 Mg\n0.000000 0.751260 0.084533 Mg\n0.000000 0.248740 0.084533 Mg\n0.000000 0.000000 0.307506 Mg\n0.000000 0.500000 0.325519 Mg\n0.500000 0.751012 0.926097 Mg\n0.500000 0.248988 0.926097 Mg\n0.000000 0.251260 0.584533 Mg\n0.000000 0.748740 0.584533 Mg\n0.000000 0.500000 0.807506 Mg\n0.000000 0.000000 0.825519 Mg\n0.500000 0.500000 0.178836 Nb\n0.500000 0.000000 0.678836 Nb\n0.500000 0.000000 0.166875 Fe\n0.500000 0.500000 0.666875 Fe\n",
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"formula_full": "Mg12 Nb2 Fe2",
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"spacegroup": 38
},
{
"id": "mp-1177484",
"created_at": "2022-09-04T14:44:43.194561Z",
"structure_string": "Li4 Nb3 V2 Ni3 O16\n1.0\n3.048833 5.230470 0.000000\n-3.048833 5.230470 0.000000\n0.000000 0.015453 9.742440\nLi Nb V Ni O\n4 3 2 3 16\ndirect\n0.662582 0.662582 0.115900 Li\n0.979796 0.979796 0.017743 Li\n0.998391 0.998391 0.493575 Li\n0.329240 0.329240 0.596482 Li\n0.339113 0.836643 0.787627 Nb\n0.836643 0.339113 0.787627 Nb\n0.175401 0.175401 0.278469 Nb\n0.678177 0.678177 0.496998 V\n0.345730 0.345730 0.023189 V\n0.830287 0.830287 0.783871 Ni\n0.184488 0.654224 0.288364 Ni\n0.654224 0.184488 0.288364 Ni\n0.345429 0.834865 0.405796 O\n0.515783 0.515783 0.665473 O\n0.659922 0.659922 0.899604 O\n0.003634 0.003634 0.682255 O\n0.999669 0.999669 0.202308 O\n0.834865 0.345429 0.405796 O\n0.509236 0.953846 0.656873 O\n0.953846 0.509236 0.656873 O\n0.165621 0.165621 0.894725 O\n0.825800 0.825800 0.414402 O\n0.030689 0.475026 0.155337 O\n0.475026 0.030689 0.155337 O\n0.324831 0.324831 0.400978 O\n0.178507 0.671669 0.896508 O\n0.480804 0.480804 0.152718 O\n0.671669 0.178507 0.896508 O\n",
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"elements": [
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"V",
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],
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"density_atomic": 0.0901126878480736,
"volume": 310.72205999677743,
"volume_molar": 6.682899937634853,
"formula_full": "Li4 Nb3 V2 Ni3 O16",
"formula_reduced": "Li4Nb3V2Ni3O16",
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"energy": -218.58131631,
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"spacegroup": 8
},
{
"id": "mp-1214287",
"created_at": "2022-09-04T14:44:43.323516Z",
"structure_string": "Ce8 Mg4 Si16\n1.0\n5.951136 0.000000 0.000000\n0.000000 5.951136 0.000000\n-2.975568 -2.975568 17.287796\nCe Mg Si\n8 4 16\ndirect\n0.797225 0.043549 0.594450 Ce\n0.797225 0.550901 0.594450 Ce\n0.800901 0.547225 0.094450 Ce\n0.452801 0.198558 0.905602 Ce\n0.452801 0.707044 0.905602 Ce\n0.293549 0.547225 0.094450 Ce\n0.448558 0.202801 0.405602 Ce\n0.957044 0.202801 0.405602 Ce\n0.124909 0.375044 0.249818 Mg\n0.124909 0.874774 0.249818 Mg\n0.124774 0.874909 0.749818 Mg\n0.625044 0.874909 0.749818 Mg\n0.331788 0.533153 0.663577 Si\n0.331788 0.130424 0.663577 Si\n0.380424 0.081788 0.163577 Si\n0.918228 0.619669 0.836455 Si\n0.918228 0.216786 0.836455 Si\n0.783153 0.081788 0.163577 Si\n0.869669 0.668228 0.336455 Si\n0.466786 0.668228 0.336455 Si\n0.263902 0.492829 0.527804 Si\n0.263902 0.034975 0.527804 Si\n0.284975 0.013902 0.027804 Si\n0.986127 0.714549 0.972254 Si\n0.986127 0.257705 0.972254 Si\n0.742829 0.013902 0.027804 Si\n0.964549 0.736127 0.472254 Si\n0.507705 0.736127 0.472254 Si\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ce",
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],
"chemical_system": "Ce-Mg-Si",
"density": 4.522511997200645,
"density_atomic": 0.04573183751577806,
"volume": 612.264923541278,
"volume_molar": 13.168376971343621,
"formula_full": "Ce8 Mg4 Si16",
"formula_reduced": "Ce2MgSi4",
"formula_anonymous": "AB2C4",
"energy": -141.42444967,
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"updated_at": "2021-11-28T01:36:41.183000Z",
"spacegroup": 141
},
{
"id": "mp-772395",
"created_at": "2022-09-04T14:44:43.957494Z",
"structure_string": "Li2 V2 O4 F4\n1.0\n3.523090 0.000000 0.000000\n0.000000 6.252301 0.000000\n0.000000 2.295315 6.383040\nLi V O F\n2 2 4 4\ndirect\n0.754860 0.349795 0.201904 Li\n0.254860 0.650205 0.798096 Li\n0.755277 0.143412 0.771678 V\n0.255277 0.856588 0.228322 V\n0.261008 0.095311 0.851986 O\n0.755381 0.293403 0.524084 O\n0.255381 0.706597 0.475916 O\n0.761008 0.904689 0.148014 O\n0.264858 0.152089 0.248754 F\n0.267620 0.610980 0.113845 F\n0.767620 0.389020 0.886155 F\n0.764858 0.847911 0.751246 F\n",
"nsites": 12,
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"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.0205366408347563,
"density_atomic": 0.08534735463425931,
"volume": 140.6018974041297,
"volume_molar": 7.05603681075623,
"formula_full": "Li2 V2 O4 F4",
"formula_reduced": "LiV(OF)2",
"formula_anonymous": "ABC2D2",
"energy": -81.99374431999999,
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"updated_at": "2021-11-28T01:36:44.339000Z",
"spacegroup": 4
},
{
"id": "mp-1195957",
"created_at": "2022-09-04T14:44:42.558924Z",
"structure_string": "Er10 Si20 Ir8\n1.0\n12.617104 0.000000 0.000000\n0.000000 12.617104 0.000000\n0.000000 0.000000 4.246035\nEr Si Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Er\n0.000000 0.000000 0.000000 Er\n0.675129 0.175129 0.500000 Er\n0.324871 0.824871 0.500000 Er\n0.175129 0.324871 0.500000 Er\n0.824871 0.675129 0.500000 Er\n0.884115 0.384115 0.500000 Er\n0.115885 0.615885 0.500000 Er\n0.384115 0.115885 0.500000 Er\n0.615885 0.884115 0.500000 Er\n0.565454 0.065454 0.000000 Si\n0.434546 0.934546 0.000000 Si\n0.065454 0.434546 0.000000 Si\n0.934546 0.565454 0.000000 Si\n0.663984 0.700485 0.000000 Si\n0.336016 0.299515 0.000000 Si\n0.163984 0.799515 0.000000 Si\n0.836016 0.200485 0.000000 Si\n0.299515 0.663984 0.000000 Si\n0.700485 0.336016 0.000000 Si\n0.200485 0.163984 0.000000 Si\n0.799515 0.836016 0.000000 Si\n0.656113 0.503755 0.500000 Si\n0.343887 0.496245 0.500000 Si\n0.156113 0.996245 0.500000 Si\n0.843887 0.003755 0.500000 Si\n0.496245 0.656113 0.500000 Si\n0.503755 0.343887 0.500000 Si\n0.003755 0.156113 0.500000 Si\n0.996245 0.843887 0.500000 Si\n0.745893 0.520477 0.000000 Ir\n0.254107 0.479523 0.000000 Ir\n0.245893 0.979523 0.000000 Ir\n0.754107 0.020477 0.000000 Ir\n0.479523 0.745893 0.000000 Ir\n0.520477 0.254107 0.000000 Ir\n0.020477 0.245893 0.000000 Ir\n0.979523 0.754107 0.000000 Ir\n",
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"elements": [
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],
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"density": 9.266633588794763,
"density_atomic": 0.05621868218567742,
"volume": 675.9318881665478,
"volume_molar": 10.711992038714548,
"formula_full": "Er10 Si20 Ir8",
"formula_reduced": "Er5(Si5Ir2)2",
"formula_anonymous": "A4B5C10",
"energy": -257.47594896,
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"spacegroup": 127
},
{
"id": "mp-777295",
"created_at": "2022-09-04T14:44:42.688078Z",
"structure_string": "Tm4 Cr4 O12\n1.0\n5.245547 0.000000 0.000000\n0.000000 5.566179 0.000000\n0.000000 0.000000 7.594008\nTm Cr O\n4 4 12\ndirect\n0.520702 0.569641 0.250000 Tm\n0.979298 0.069641 0.250000 Tm\n0.479298 0.430359 0.750000 Tm\n0.020702 0.930359 0.750000 Tm\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.378939 0.952227 0.250000 O\n0.121061 0.452227 0.250000 O\n0.621061 0.047773 0.750000 O\n0.878939 0.547773 0.750000 O\n0.810347 0.805259 0.061479 O\n0.689653 0.305259 0.438521 O\n0.189653 0.194741 0.561479 O\n0.310347 0.694741 0.938521 O\n0.189653 0.194741 0.938521 O\n0.310347 0.694741 0.561479 O\n0.810347 0.805259 0.438521 O\n0.689653 0.305259 0.061479 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 8.056138668003982,
"density_atomic": 0.0902009256243689,
"volume": 221.72721467723775,
"volume_molar": 6.676362485545318,
"formula_full": "Tm4 Cr4 O12",
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"energy": -180.86589813,
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},
{
"id": "mp-756653",
"created_at": "2022-09-04T14:44:42.724672Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n9.334967 0.013508 0.183318\n0.946411 5.547462 -0.164538\n-1.685987 -1.327854 6.023786\nLi V Si O\n4 4 4 16\ndirect\n0.137841 0.196385 0.383372 Li\n0.220602 0.698239 0.431761 Li\n0.779423 0.301890 0.568103 Li\n0.862071 0.803850 0.616667 Li\n0.206157 0.707450 0.928888 V\n0.425525 0.215161 0.165243 V\n0.574450 0.784829 0.834657 V\n0.793706 0.292550 0.071291 V\n0.095433 0.164683 0.827840 Si\n0.462418 0.322281 0.709480 Si\n0.537618 0.677701 0.290451 Si\n0.904604 0.835250 0.172085 Si\n0.146860 0.364342 0.726505 O\n0.100706 0.868673 0.676107 O\n0.075957 0.753569 0.142395 O\n0.212641 0.115766 0.059691 O\n0.446536 0.126038 0.846500 O\n0.385651 0.617140 0.777624 O\n0.387758 0.221060 0.451408 O\n0.360936 0.613405 0.217516 O\n0.639083 0.386605 0.782491 O\n0.612302 0.778917 0.548703 O\n0.614363 0.382798 0.222429 O\n0.553490 0.873950 0.153600 O\n0.787348 0.884216 0.940298 O\n0.924029 0.246355 0.857562 O\n0.899343 0.131309 0.323867 O\n0.853149 0.635588 0.273467 O\n",
"nsites": 28,
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"elements": [
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"formula_full": "Li4 V4 Si4 O16",
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"formula_anonymous": "ABCD4",
"energy": -222.16617704,
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{
"id": "mp-619486",
"created_at": "2022-09-04T14:44:42.745360Z",
"structure_string": "Rb8 Hg4 C16 N16\n1.0\n16.100978 -4.584497 0.000000\n16.100978 4.584497 0.000000\n14.795616 0.000000 7.832551\nRb Hg C N\n8 4 16 16\ndirect\n0.686284 0.813716 0.250000 Rb\n0.750000 0.313716 0.186284 Rb\n0.186284 0.750000 0.313716 Rb\n0.500000 0.500000 0.500000 Rb\n0.813716 0.250000 0.686284 Rb\n0.313716 0.186284 0.750000 Rb\n0.000000 0.000000 0.000000 Rb\n0.250000 0.686284 0.813716 Rb\n0.812231 0.812231 0.812231 Hg\n0.312231 0.312231 0.312231 Hg\n0.687769 0.687769 0.687769 Hg\n0.187769 0.187769 0.187769 Hg\n0.858403 0.858403 0.858403 C\n0.141597 0.141597 0.141597 C\n0.711623 0.053358 0.626237 C\n0.373763 0.288377 0.946642 C\n0.446642 0.788377 0.873763 C\n0.641597 0.641597 0.641597 C\n0.211623 0.126237 0.553358 C\n0.126237 0.553358 0.211623 C\n0.553358 0.211623 0.126237 C\n0.626237 0.711623 0.053358 C\n0.873763 0.446642 0.788377 C\n0.788377 0.873763 0.446642 C\n0.358403 0.358403 0.358403 C\n0.946642 0.373763 0.288377 C\n0.288377 0.946642 0.373763 C\n0.053358 0.626237 0.711623 C\n0.650362 0.182086 0.533183 N\n0.182086 0.533183 0.650362 N\n0.033183 0.682086 0.150362 N\n0.849638 0.966817 0.317914 N\n0.116928 0.116928 0.116928 N\n0.616928 0.616928 0.616928 N\n0.966817 0.317914 0.849638 N\n0.533183 0.650362 0.182086 N\n0.466817 0.349638 0.817914 N\n0.383072 0.383072 0.383072 N\n0.150362 0.033183 0.682086 N\n0.317914 0.849638 0.966817 N\n0.682086 0.150362 0.033183 N\n0.349638 0.817914 0.466817 N\n0.817914 0.466817 0.349638 N\n0.883072 0.883072 0.883072 N\n",
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"formula_full": "Rb8 Hg4 C16 N16",
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{
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{
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{
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}