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{
"id": "mp-761014",
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"structure_string": "Mn12 O10 F14\n1.0\n4.732065 0.000000 0.000000\n-0.160665 5.720715 0.000000\n-0.179060 -0.019751 15.574368\nMn O F\n12 10 14\ndirect\n0.994799 0.849368 0.590037 Mn\n0.022898 0.143267 0.756604 Mn\n0.016427 0.818052 0.913771 Mn\n0.052851 0.845724 0.250639 Mn\n0.039530 0.156806 0.418004 Mn\n0.003237 0.159204 0.086713 Mn\n0.483881 0.662533 0.410991 Mn\n0.510867 0.650254 0.081115 Mn\n0.482183 0.664392 0.744123 Mn\n0.493634 0.356480 0.910671 Mn\n0.496374 0.346696 0.581851 Mn\n0.471128 0.351332 0.251135 Mn\n0.209159 0.895517 0.698077 O\n0.230424 0.890143 0.359683 O\n0.221488 0.108930 0.863678 O\n0.225960 0.107759 0.532045 O\n0.230134 0.116996 0.198710 O\n0.284187 0.599042 0.850775 O\n0.286082 0.394186 0.355771 O\n0.297310 0.615292 0.190990 O\n0.722819 0.607241 0.973024 O\n0.699766 0.629489 0.637895 O\n0.232974 0.886453 0.029764 F\n0.252905 0.392209 0.689119 F\n0.247153 0.601168 0.523878 F\n0.257850 0.395447 0.026377 F\n0.752236 0.378234 0.799138 F\n0.736066 0.390874 0.469035 F\n0.712325 0.366845 0.144851 F\n0.760574 0.616152 0.299929 F\n0.747349 0.879100 0.809196 F\n0.761372 0.884555 0.475472 F\n0.761981 0.131987 0.650338 F\n0.746229 0.118960 0.974502 F\n0.790905 0.865814 0.144258 F\n0.764940 0.123501 0.307843 F\n",
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{
"id": "mp-1234088",
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"structure_string": "K8 Mg1 Mn4 O16\n1.0\n5.806550 -0.015718 -0.325188\n-0.025957 8.806849 -0.247371\n-4.812136 -0.292722 10.706848\nK Mg Mn O\n8 1 4 16\ndirect\n0.152181 0.709224 0.867127 K\n0.452514 0.505489 0.698379 K\n0.229104 0.831221 0.420504 K\n0.516012 0.989470 0.774536 K\n0.397572 0.055339 0.182657 K\n0.800774 0.174157 0.598198 K\n0.526286 0.443871 0.342919 K\n0.772127 0.306089 0.078627 K\n0.609029 0.734220 0.211141 Mg\n0.145799 0.270753 0.926304 Mn\n0.137701 0.252043 0.434348 Mn\n0.847559 0.738574 0.560327 Mn\n0.892995 0.739306 0.078754 Mn\n0.263030 0.099467 0.921096 O\n0.258716 0.399473 0.865546 O\n0.261456 0.206879 0.587248 O\n0.174860 0.768646 0.632153 O\n0.171194 0.437746 0.429557 O\n0.302030 0.159535 0.369215 O\n0.823133 0.258576 0.847360 O\n0.726355 0.731787 0.918303 O\n0.244633 0.321382 0.082115 O\n0.227366 0.751731 0.131111 O\n0.716842 0.876583 0.618044 O\n0.778936 0.563555 0.593576 O\n0.822897 0.205094 0.353677 O\n0.712758 0.748734 0.391305 O\n0.791680 0.594025 0.143250 O\n0.786131 0.885363 0.148180 O\n",
"nsites": 29,
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"elements": [
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"density": 2.5309584022098592,
"density_atomic": 0.05437910519824865,
"volume": 533.2930708270276,
"volume_molar": 11.074365306389687,
"formula_full": "K8 Mg1 Mn4 O16",
"formula_reduced": "K8MgMn4O16",
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"energy": -178.10905093000002,
"energy_per_atom": -6.141691411379311,
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"spacegroup": 1
},
{
"id": "mp-1226048",
"created_at": "2022-09-04T14:48:23.571071Z",
"structure_string": "Co1 Ni1 Te4\n1.0\n3.839234 0.000000 0.000000\n0.000000 5.449174 0.000000\n0.000000 0.028413 6.662636\nCo Ni Te\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Ni\n0.000000 0.765741 0.328657 Te\n0.500000 0.758446 0.841253 Te\n0.500000 0.241554 0.158747 Te\n0.000000 0.234259 0.671343 Te\n",
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"density": 7.481794695298517,
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"formula_full": "Co1 Ni1 Te4",
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"formula_anonymous": "ABC4",
"energy": -28.497683689999995,
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"updated_at": "2021-11-28T01:39:37.145000Z",
"spacegroup": 10
},
{
"id": "mp-1175489",
"created_at": "2022-09-04T14:48:23.485050Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.051490 0.000000 0.000000\n-1.630580 4.830967 0.000000\n-0.336646 -0.305994 11.690769\nLi Mn Co O\n9 2 5 16\ndirect\n0.000000 0.500000 0.000000 Li\n0.503526 0.497359 0.121992 Li\n0.003953 0.503240 0.247583 Li\n0.498586 0.498851 0.375685 Li\n0.000000 0.500000 0.500000 Li\n0.501414 0.501149 0.624315 Li\n0.996047 0.496760 0.752417 Li\n0.496474 0.502641 0.878008 Li\n0.500000 0.000000 0.000000 Li\n0.997826 0.992846 0.877862 Mn\n0.002174 0.007154 0.122138 Mn\n0.505589 0.008019 0.243862 Co\n0.004616 0.001232 0.375430 Co\n0.500000 0.000000 0.500000 Co\n0.995384 0.998768 0.624570 Co\n0.494411 0.991981 0.756138 Co\n0.228753 0.763367 0.874852 O\n0.781293 0.774176 0.998694 O\n0.254511 0.782517 0.134757 O\n0.765036 0.785214 0.241039 O\n0.253945 0.769660 0.381762 O\n0.759131 0.764797 0.498715 O\n0.258353 0.778234 0.631570 O\n0.749518 0.771001 0.754721 O\n0.771247 0.236633 0.125148 O\n0.250482 0.228999 0.245279 O\n0.741647 0.221766 0.368430 O\n0.240869 0.235203 0.501285 O\n0.746055 0.230340 0.618238 O\n0.234964 0.214786 0.758961 O\n0.745489 0.217483 0.865243 O\n0.218707 0.225824 0.001306 O\n",
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.208154022305811,
"density_atomic": 0.11216395915145079,
"volume": 285.2966339819692,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.89341998,
"energy_per_atom": -6.527919374375,
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"updated_at": "2021-11-28T01:39:12.484000Z",
"spacegroup": 2
},
{
"id": "mp-1216503",
"created_at": "2022-09-04T14:48:23.525328Z",
"structure_string": "V6 In1 S8\n1.0\n4.593153 -7.955574 0.000000\n4.593153 7.955574 0.000000\n0.000000 0.000000 3.236500\nV In S\n6 1 8\ndirect\n0.293950 0.450532 0.260508 V\n0.549468 0.843418 0.260508 V\n0.156582 0.706050 0.260508 V\n0.040647 0.216089 0.759434 V\n0.783911 0.824558 0.759434 V\n0.175442 0.959353 0.759434 V\n0.666667 0.333333 0.368757 In\n0.616372 0.629951 0.258592 S\n0.370049 0.986420 0.258592 S\n0.013580 0.383628 0.258592 S\n0.717703 0.038313 0.761616 S\n0.961687 0.679390 0.761616 S\n0.320610 0.282297 0.761616 S\n0.000000 0.000000 0.259454 S\n0.333333 0.666667 0.760334 S\n",
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"elements": [
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"S"
],
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"density": 4.752710790288184,
"density_atomic": 0.06341663882890793,
"volume": 236.53098424955283,
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"formula_full": "V6 In1 S8",
"formula_reduced": "V6InS8",
"formula_anonymous": "AB6C8",
"energy": -108.29979269,
"energy_per_atom": -7.2199861793333335,
"energy_above_hull": null,
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{
"id": "mp-705001",
"created_at": "2022-09-04T14:48:23.560225Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n8.124155 0.000000 0.000000\n0.000000 5.010992 0.000000\n0.000000 4.039138 13.100257\nLi Cr P O\n4 4 8 28\ndirect\n0.204329 0.453992 0.244219 Li\n0.295671 0.453992 0.744219 Li\n0.704329 0.546008 0.255781 Li\n0.795671 0.546008 0.755781 Li\n0.146317 0.858434 0.870303 Cr\n0.646317 0.141566 0.629697 Cr\n0.853683 0.141566 0.129697 Cr\n0.353683 0.858434 0.370303 Cr\n0.204744 0.224016 0.022055 P\n0.958273 0.960197 0.319296 P\n0.795256 0.775984 0.977945 P\n0.704744 0.775984 0.477945 P\n0.041727 0.039803 0.680704 P\n0.458273 0.039803 0.180704 P\n0.541727 0.960197 0.819296 P\n0.295256 0.224016 0.522055 P\n0.590307 0.725797 0.395858 O\n0.647369 0.220131 0.769030 O\n0.169439 0.946931 0.001387 O\n0.366264 0.046268 0.834995 O\n0.409693 0.274203 0.604142 O\n0.442461 0.219262 0.254952 O\n0.852631 0.220131 0.269030 O\n0.830561 0.053069 0.998613 O\n0.722552 0.532196 0.575083 O\n0.147369 0.779869 0.730970 O\n0.222552 0.467804 0.924917 O\n0.109817 0.203626 0.570433 O\n0.133736 0.046268 0.334995 O\n0.090307 0.274203 0.104142 O\n0.942461 0.780738 0.245048 O\n0.057539 0.219262 0.754952 O\n0.557539 0.780738 0.745048 O\n0.866264 0.953732 0.665005 O\n0.609817 0.796374 0.929567 O\n0.669439 0.053069 0.498613 O\n0.777448 0.532196 0.075083 O\n0.909693 0.725797 0.895858 O\n0.330561 0.946931 0.501387 O\n0.633736 0.953732 0.165005 O\n0.277448 0.467804 0.424917 O\n0.890183 0.796374 0.429567 O\n0.390183 0.203626 0.070433 O\n0.352631 0.779869 0.230970 O\n",
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"elements": [
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"density_atomic": 0.08250322984982102,
"volume": 533.3124543135139,
"volume_molar": 7.299278793038749,
"formula_full": "Li4 Cr4 P8 O28",
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{
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"structure_string": "Tm2 Ag1 Pt1\n1.0\n0.000000 3.509138 3.509138\n3.509138 0.000000 3.509138\n3.509138 3.509138 0.000000\nTm Ag Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Pt\n",
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"formula_full": "Tm2 Ag1 Pt1",
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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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{
"id": "mp-779466",
"created_at": "2022-09-04T14:48:23.539526Z",
"structure_string": "Mn4 O7 F1\n1.0\n4.483110 0.058585 0.003152\n0.065037 5.520115 0.001839\n0.003212 0.001556 4.975112\nMn O F\n4 7 1\ndirect\n0.009776 0.854850 0.735742 Mn\n0.008360 0.162737 0.253487 Mn\n0.503153 0.354967 0.755531 Mn\n0.490253 0.636619 0.257466 Mn\n0.232292 0.112167 0.920095 O\n0.231991 0.885881 0.416917 O\n0.273646 0.390741 0.428833 O\n0.262781 0.611151 0.922371 O\n0.731229 0.388506 0.082041 O\n0.731321 0.611397 0.579664 O\n0.767189 0.112314 0.574951 O\n0.758010 0.878673 0.072902 F\n",
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"formula_full": "Mn4 O7 F1",
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{
"id": "mp-1044202",
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"structure_string": "Ca2 Fe4 P4 O20\n1.0\n6.797860 0.045460 -1.520252\n-3.559977 5.791332 -1.520252\n-0.044781 -0.080725 8.644021\nCa Fe P O\n2 4 4 20\ndirect\n0.496141 0.996141 0.500000 Ca\n0.246141 0.246141 0.000000 Ca\n0.870970 0.619430 0.250657 Fe\n0.368773 0.620311 0.749343 Fe\n0.870311 0.118773 0.249343 Fe\n0.869430 0.620970 0.750657 Fe\n0.037619 0.037456 0.584915 P\n0.702703 0.202542 0.915085 P\n0.452542 0.452703 0.415085 P\n0.287456 0.787619 0.084915 P\n0.572927 0.550955 0.297866 O\n0.671666 0.673254 0.855298 O\n0.312495 0.603058 0.966958 O\n0.800955 0.322927 0.797866 O\n0.215961 0.236078 0.297052 O\n0.425380 0.636711 0.531557 O\n0.066368 0.567956 0.644702 O\n0.817956 0.816368 0.144702 O\n0.923254 0.421666 0.355298 O\n0.168908 0.689027 0.202948 O\n0.253090 0.275061 0.702134 O\n0.486078 0.965961 0.797052 O\n0.939027 0.918908 0.702948 O\n0.143824 0.855154 0.968443 O\n0.105154 0.893824 0.468443 O\n0.886711 0.175380 0.031557 O\n0.853058 0.062495 0.466958 O\n0.636100 0.345538 0.033042 O\n0.525061 0.003090 0.202134 O\n0.595538 0.386100 0.533042 O\n",
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"elements": [
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],
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"density_atomic": 0.08822487050400221,
"volume": 340.04017040341347,
"volume_molar": 6.82589923407914,
"formula_full": "Ca2 Fe4 P4 O20",
"formula_reduced": "CaFe2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -227.70690257,
"energy_per_atom": -7.590230085666667,
"energy_above_hull": null,
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"energy_uncorrected": -204.94290257,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.303000Z",
"spacegroup": 70
},
{
"id": "mp-989587",
"created_at": "2022-09-04T14:48:23.552878Z",
"structure_string": "K2 S1 Br1 Cl6\n1.0\n0.000000 5.293414 5.293414\n5.293414 0.000000 5.293414\n5.293414 5.293414 0.000000\nK S Br Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 S\n0.000000 0.000000 0.000000 Br\n0.279466 0.720534 0.720534 Cl\n0.279466 0.720534 0.279466 Cl\n0.720534 0.279466 0.720534 Cl\n0.720534 0.720534 0.279466 Cl\n0.279466 0.279466 0.720534 Cl\n0.720534 0.279466 0.279466 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"S",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-K-S",
"density": 2.2552313806069115,
"density_atomic": 0.03371028462086163,
"volume": 296.6453743262521,
"volume_molar": 17.864401999955803,
"formula_full": "K2 S1 Br1 Cl6",
"formula_reduced": "K2SBrCl6",
"formula_anonymous": "ABC2D6",
"energy": -30.32665544,
"energy_per_atom": -3.032665544,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -26.64265544,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0059412,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:56.770000Z",
"spacegroup": 225
},
{
"id": "mp-757844",
"created_at": "2022-09-04T14:48:23.639931Z",
"structure_string": "Li10 Sn2 P8 O28\n1.0\n7.162711 0.000000 0.000000\n3.073830 8.125679 0.000000\n2.059788 1.545160 9.382649\nLi Sn P O\n10 2 8 28\ndirect\n0.332230 0.187581 0.276210 Li\n0.280918 0.259873 0.571444 Li\n0.750556 0.269166 0.093700 Li\n0.039928 0.497663 0.142421 Li\n0.424467 0.484470 0.351939 Li\n0.575533 0.515530 0.648061 Li\n0.960072 0.502337 0.857579 Li\n0.249444 0.730834 0.906300 Li\n0.719082 0.740127 0.428556 Li\n0.667770 0.812419 0.723790 Li\n0.866118 0.134567 0.761727 Sn\n0.133882 0.865433 0.238273 Sn\n0.167844 0.129115 0.969147 P\n0.696071 0.101880 0.457901 P\n0.407133 0.345232 0.945171 P\n0.882373 0.367211 0.429706 P\n0.117627 0.632789 0.570294 P\n0.592867 0.654768 0.054829 P\n0.303929 0.898120 0.542099 P\n0.832156 0.870885 0.030853 P\n0.212572 0.051329 0.617337 O\n0.096214 0.153410 0.126683 O\n0.782805 0.049855 0.047948 O\n0.683570 0.055950 0.622412 O\n0.009701 0.254474 0.873898 O\n0.496601 0.224122 0.410471 O\n0.369305 0.180452 0.915362 O\n0.084130 0.367795 0.342578 O\n0.452668 0.312939 0.096657 O\n0.858143 0.199591 0.399621 O\n0.590198 0.351658 0.828117 O\n0.877684 0.342208 0.593990 O\n0.216381 0.496582 0.923588 O\n0.299294 0.479857 0.606656 O\n0.700706 0.520143 0.393344 O\n0.783619 0.503418 0.076412 O\n0.122316 0.657792 0.406010 O\n0.409802 0.648342 0.171883 O\n0.141857 0.800409 0.600379 O\n0.547332 0.687061 0.903343 O\n0.915870 0.632205 0.657422 O\n0.630695 0.819548 0.084638 O\n0.503399 0.775878 0.589529 O\n0.990299 0.745526 0.126102 O\n0.316430 0.944050 0.377588 O\n0.217195 0.950145 0.952052 O\n0.903786 0.846590 0.873317 O\n0.787428 0.948671 0.382663 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.0487068398136716,
"density_atomic": 0.0878979359669407,
"volume": 546.0879083446656,
"volume_molar": 6.851288023719906,
"formula_full": "Li10 Sn2 P8 O28",
"formula_reduced": "Li5Sn(P2O7)2",
"formula_anonymous": "AB4C5D14",
"energy": -332.6040183,
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"updated_at": "2021-11-28T01:38:59.761000Z",
"spacegroup": 2
}
]
}