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{
"id": "mp-753847",
"created_at": "2022-09-04T14:39:44.769036Z",
"structure_string": "Ca5 Mn4 O9\n1.0\n1.664834 8.561609 0.000000\n-1.664834 8.561609 0.000000\n0.000000 5.655249 8.129220\nCa Mn O\n5 4 9\ndirect\n0.329566 0.329566 0.668962 Ca\n0.001259 0.001259 0.325383 Ca\n0.003814 0.003814 0.669014 Ca\n0.670664 0.670664 0.334662 Ca\n0.336794 0.336794 0.002608 Ca\n0.667986 0.667986 0.999309 Mn\n0.667367 0.667367 0.669692 Mn\n0.334540 0.334540 0.334100 Mn\n0.004935 0.004935 0.999089 Mn\n0.163750 0.163750 0.839216 O\n0.830082 0.830082 0.496209 O\n0.831398 0.831398 0.837820 O\n0.503336 0.503336 0.155840 O\n0.502062 0.502062 0.499580 O\n0.506748 0.506748 0.835192 O\n0.168975 0.168975 0.160713 O\n0.171993 0.171993 0.504797 O\n0.838837 0.838837 0.172084 O\n",
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{
"id": "mp-753848",
"created_at": "2022-09-04T14:46:12.989658Z",
"structure_string": "Li2 Cu6 O6\n1.0\n3.964869 0.000000 0.000000\n0.000000 3.964869 0.000000\n0.000000 0.000000 9.155898\nLi Cu O\n2 6 6\ndirect\n0.000000 0.500000 0.745135 Li\n0.500000 0.000000 0.254865 Li\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.789489 Cu\n0.000000 0.500000 0.210511 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.203162 O\n0.000000 0.000000 0.796838 O\n0.000000 0.500000 0.512293 O\n0.500000 0.000000 0.487707 O\n0.500000 0.500000 0.203162 O\n0.500000 0.500000 0.796838 O\n",
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"formula_full": "Li2 Cu6 O6",
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"updated_at": "2021-11-28T01:37:24.949000Z",
"spacegroup": 129
},
{
"id": "mp-753849",
"created_at": "2022-09-04T14:43:07.864855Z",
"structure_string": "V4 O4 F8\n1.0\n5.171745 0.000000 0.000000\n-2.533187 -4.535524 0.000000\n-2.577585 1.293096 -8.894935\nV O F\n4 4 8\ndirect\n0.000000 0.000000 0.000000 V\n0.554072 0.266059 0.750308 V\n0.000000 0.500000 0.500000 V\n0.445928 0.733941 0.249692 V\n0.826550 0.208931 0.870775 O\n0.255519 0.548595 0.372276 O\n0.744481 0.451405 0.627724 O\n0.173450 0.791069 0.129225 O\n0.165746 0.277345 0.627464 F\n0.358464 0.390601 0.128767 F\n0.645077 0.116500 0.369763 F\n0.249348 0.032679 0.870053 F\n0.750652 0.967321 0.129947 F\n0.354923 0.883500 0.630237 F\n0.641536 0.609399 0.871233 F\n0.834254 0.722655 0.372536 F\n",
"nsites": 16,
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"elements": [
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"density": 3.340667907814573,
"density_atomic": 0.0766853901057872,
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"formula_full": "V4 O4 F8",
"formula_reduced": "VOF2",
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"spacegroup": 2
},
{
"id": "mp-753850",
"created_at": "2022-09-04T14:42:46.843379Z",
"structure_string": "Li4 Mn5 O9 F1\n1.0\n1.448721 4.925655 0.000000\n-1.448721 4.925655 0.000000\n0.000000 2.972540 13.664594\nLi Mn O F\n4 5 9 1\ndirect\n0.803284 0.803284 0.394185 Li\n0.607746 0.607746 0.796459 Li\n0.383607 0.383607 0.186066 Li\n0.209723 0.209723 0.601833 Li\n0.909716 0.909716 0.699711 Mn\n0.667798 0.667798 0.103446 Mn\n0.329337 0.329337 0.908935 Mn\n0.510561 0.510561 0.504724 Mn\n0.093226 0.093226 0.303798 Mn\n0.876933 0.876933 0.558160 O\n0.953102 0.953102 0.825565 O\n0.726999 0.726999 0.260926 O\n0.543740 0.543740 0.657491 O\n0.461861 0.461861 0.357495 O\n0.277255 0.277255 0.732468 O\n0.298210 0.298210 0.060536 O\n0.039751 0.039751 0.156819 O\n0.145405 0.145405 0.464441 O\n0.661749 0.661749 0.926942 F\n",
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"elements": [
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"formula_full": "Li4 Mn5 O9 F1",
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},
{
"id": "mp-753851",
"created_at": "2022-09-04T14:45:16.462233Z",
"structure_string": "Li4 Mn5 Cu1 O12\n1.0\n2.535734 4.419701 -0.081221\n-2.611161 4.450645 -0.029890\n-0.103711 -0.130486 10.264041\nLi Mn Cu O\n4 5 1 12\ndirect\n0.162938 0.500213 0.750270 Li\n0.336689 0.493915 0.250002 Li\n0.663907 0.492131 0.750531 Li\n0.833879 0.502943 0.250392 Li\n0.164700 0.664773 0.500027 Mn\n0.665247 0.669400 0.999398 Mn\n0.336401 0.327257 0.999791 Mn\n0.835610 0.321176 0.499875 Mn\n0.496751 0.000217 0.500213 Mn\n0.001174 0.997993 0.000551 Cu\n0.011369 0.622452 0.107043 O\n0.363675 0.625307 0.893354 O\n0.163536 0.364976 0.388695 O\n0.495145 0.640475 0.396079 O\n0.465925 0.365966 0.612490 O\n0.177912 0.992211 0.592768 O\n0.856098 0.642166 0.603039 O\n0.638010 0.371808 0.107475 O\n0.342456 0.997161 0.091966 O\n0.989781 0.373822 0.892475 O\n0.660544 0.999449 0.908408 O\n0.821775 0.993427 0.406638 O\n",
"nsites": 22,
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"elements": [
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"formula_full": "Li4 Mn5 Cu1 O12",
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{
"id": "mp-753852",
"created_at": "2022-09-04T14:42:06.233171Z",
"structure_string": "W4 O4 F16\n1.0\n5.003685 0.000000 0.000000\n0.000000 8.099335 0.000000\n0.000000 3.451166 9.679628\nW O F\n4 4 16\ndirect\n0.452867 0.763301 0.547100 W\n0.047133 0.763301 0.047100 W\n0.952867 0.236699 0.952900 W\n0.547133 0.236699 0.452900 W\n0.240993 0.614581 0.516729 O\n0.740993 0.385419 0.983271 O\n0.259007 0.614581 0.016729 O\n0.759007 0.385419 0.483271 O\n0.209564 0.987964 0.933386 F\n0.801263 0.801553 0.901263 F\n0.290436 0.987964 0.433386 F\n0.279610 0.803848 0.696336 F\n0.698737 0.801553 0.401263 F\n0.704276 0.621313 0.669224 F\n0.220390 0.803848 0.196336 F\n0.204276 0.378687 0.830776 F\n0.795724 0.621313 0.169224 F\n0.779610 0.196152 0.803664 F\n0.295724 0.378687 0.330776 F\n0.301263 0.198447 0.598737 F\n0.720390 0.196152 0.303664 F\n0.709564 0.012036 0.566614 F\n0.198737 0.198447 0.098737 F\n0.790436 0.012036 0.066614 F\n",
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"elements": [
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"formula_full": "W4 O4 F16",
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"formula_anonymous": "ABC4",
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"spacegroup": 14
},
{
"id": "mp-753853",
"created_at": "2022-09-04T14:46:54.384414Z",
"structure_string": "U4 Bi1 O10\n1.0\n-4.303572 4.303572 2.721146\n4.303572 -4.303572 2.721146\n4.303572 4.303572 -2.721146\nU Bi O\n4 1 10\ndirect\n0.600614 0.199108 0.799722 U\n0.399386 0.800892 0.200278 U\n0.800892 0.600614 0.401507 U\n0.199108 0.399386 0.598493 U\n0.000000 0.000000 0.000000 Bi\n0.950692 0.641658 0.106045 O\n0.464386 0.155353 0.106045 O\n0.535614 0.844647 0.893955 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.155353 0.049308 0.690966 O\n0.641658 0.535614 0.690966 O\n0.049308 0.358342 0.893955 O\n0.358342 0.464386 0.309034 O\n0.844647 0.950692 0.309034 O\n",
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{
"id": "mp-753854",
"created_at": "2022-09-04T14:46:21.916273Z",
"structure_string": "Rb4 P2 H6 Se2 O16\n1.0\n7.803969 0.000000 0.000000\n0.000000 7.745029 0.000000\n0.000000 6.248634 7.780328\nRb P H Se O\n4 2 6 2 16\ndirect\n0.564272 0.377443 0.545111 Rb\n0.934680 0.585082 0.117674 Rb\n0.435728 0.377443 0.045111 Rb\n0.065320 0.585082 0.617674 Rb\n0.057511 0.141147 0.581857 P\n0.942489 0.141147 0.081857 P\n0.237927 0.012237 0.808370 H\n0.850737 0.883761 0.709212 H\n0.272684 0.114786 0.445835 H\n0.762073 0.012237 0.308370 H\n0.149263 0.883761 0.209212 H\n0.727316 0.114786 0.945835 H\n0.436777 0.847032 0.077453 Se\n0.563223 0.847032 0.577453 Se\n0.576117 0.641342 0.159702 O\n0.927073 0.320721 0.508346 O\n0.205721 0.156399 0.680750 O\n0.281036 0.819636 0.973987 O\n0.144884 0.156454 0.430810 O\n0.982257 0.897715 0.714170 O\n0.468488 0.095351 0.438555 O\n0.656964 0.834072 0.735390 O\n0.794279 0.156399 0.180750 O\n0.718964 0.819636 0.473987 O\n0.423883 0.641342 0.659702 O\n0.072927 0.320721 0.008346 O\n0.017743 0.897715 0.214170 O\n0.343036 0.834072 0.235390 O\n0.855116 0.156454 0.930810 O\n0.531512 0.095351 0.938555 O\n",
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"volume": 470.258322157306,
"volume_molar": 9.43987269864241,
"formula_full": "Rb4 P2 H6 Se2 O16",
"formula_reduced": "Rb2PH3SeO8",
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"spacegroup": 7
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{
"id": "mp-753855",
"created_at": "2022-09-04T14:48:23.501805Z",
"structure_string": "Li1 Cr2 C4 O12\n1.0\n5.178648 0.000000 0.000000\n2.537110 6.039200 0.000000\n0.221145 0.087289 7.661768\nLi Cr C O\n1 2 4 12\ndirect\n0.785436 0.834213 0.552866 Li\n0.996881 0.003392 0.001339 Cr\n0.494871 0.489852 0.504967 Cr\n0.749332 0.130939 0.268064 C\n0.752939 0.361434 0.765876 C\n0.240450 0.644516 0.242197 C\n0.263908 0.866685 0.734277 C\n0.635993 0.087330 0.131640 O\n0.620947 0.175907 0.417501 O\n0.497843 0.378584 0.753465 O\n0.007393 0.110717 0.242648 O\n0.890201 0.294638 0.910046 O\n0.865668 0.417626 0.630211 O\n0.106450 0.622570 0.382912 O\n0.114117 0.710928 0.094515 O\n0.003122 0.886531 0.748928 O\n0.505680 0.589329 0.253523 O\n0.413857 0.799647 0.593691 O\n0.362158 0.921592 0.870193 O\n",
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"formula_full": "Li1 Cr2 C4 O12",
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{
"id": "mp-753856",
"created_at": "2022-09-04T14:42:52.842287Z",
"structure_string": "Hf4 Fe4 O12\n1.0\n5.427722 0.000000 0.000000\n0.000000 5.511527 0.000000\n0.000000 0.000000 7.875288\nHf Fe O\n4 4 12\ndirect\n0.000000 0.000000 0.000000 Hf\n0.000000 0.000000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.500000 0.500000 0.500000 Hf\n0.990932 0.462914 0.750000 Fe\n0.509068 0.962914 0.750000 Fe\n0.490932 0.037086 0.250000 Fe\n0.009068 0.537086 0.250000 Fe\n0.118154 0.921904 0.250000 O\n0.170238 0.674583 0.565172 O\n0.170238 0.674583 0.934828 O\n0.329762 0.174583 0.565172 O\n0.329762 0.174583 0.934828 O\n0.381846 0.421904 0.250000 O\n0.618154 0.578096 0.750000 O\n0.670238 0.825417 0.065172 O\n0.670238 0.825417 0.434828 O\n0.829762 0.325417 0.065172 O\n0.829762 0.325417 0.434828 O\n0.881846 0.078096 0.750000 O\n",
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"formula_full": "Hf4 Fe4 O12",
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},
{
"id": "mp-753857",
"created_at": "2022-09-04T14:44:02.470050Z",
"structure_string": "Mn4 O4 F6\n1.0\n2.524352 4.948990 0.000000\n-2.524352 4.948990 0.000000\n0.000000 2.268356 6.552282\nMn O F\n4 4 6\ndirect\n0.689199 0.705586 0.616865 Mn\n0.705586 0.689199 0.116865 Mn\n0.294414 0.310801 0.883135 Mn\n0.310801 0.294414 0.383135 Mn\n0.467658 0.122670 0.637057 O\n0.877330 0.532342 0.862943 O\n0.122670 0.467658 0.137057 O\n0.532342 0.877330 0.362943 O\n0.309742 0.932452 0.038300 F\n0.932452 0.309742 0.538300 F\n0.621911 0.378089 0.250000 F\n0.378089 0.621911 0.750000 F\n0.067548 0.690258 0.461700 F\n0.690258 0.067548 0.961700 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.03421944501485,
"density_atomic": 0.08551434422926667,
"volume": 163.71522375784764,
"volume_molar": 7.042258014461819,
"formula_full": "Mn4 O4 F6",
"formula_reduced": "Mn2O2F3",
"formula_anonymous": "A2B2C3",
"energy": -99.67694959,
"energy_per_atom": -7.119782113571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.48494959,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.825000Z",
"spacegroup": 15
},
{
"id": "mp-753858",
"created_at": "2022-09-04T14:46:33.814150Z",
"structure_string": "Ti4 O4 F8\n1.0\n8.935900 0.000000 0.000000\n0.000000 5.227318 0.000000\n0.000000 0.197941 5.700585\nTi O F\n4 4 8\ndirect\n0.467580 0.118980 0.019873 Ti\n0.190034 0.455915 0.293098 Ti\n0.690034 0.544085 0.706902 Ti\n0.967580 0.881020 0.980127 Ti\n0.133179 0.700433 0.079410 O\n0.368828 0.314909 0.227681 O\n0.868828 0.685091 0.772319 O\n0.633179 0.299567 0.920590 O\n0.054532 0.196855 0.271374 F\n0.494792 0.828239 0.192351 F\n0.830852 0.870559 0.209755 F\n0.190651 0.607245 0.568084 F\n0.690651 0.392755 0.431916 F\n0.330852 0.129441 0.790245 F\n0.994792 0.171761 0.807649 F\n0.554532 0.803145 0.728626 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ti",
"O",
"F"
],
"chemical_system": "F-O-Ti",
"density": 2.540912938714304,
"density_atomic": 0.0600873894389044,
"volume": 266.278834035026,
"volume_molar": 10.022303874797535,
"formula_full": "Ti4 O4 F8",
"formula_reduced": "TiOF2",
"formula_anonymous": "ABC2",
"energy": -123.70478682,
"energy_per_atom": -7.73154917625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.26078682,
"band_gap": 3.8974,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.453000Z",
"spacegroup": 4
}
]
}