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{
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{
"id": "mp-774916",
"created_at": "2022-09-04T14:39:16.725800Z",
"structure_string": "Mn3 Cr1 Fe2 P6 O24\n1.0\n7.314057 -4.309429 0.000000\n7.314057 4.309429 0.000000\n4.774950 0.000000 7.019008\nMn Cr Fe P O\n3 1 2 6 24\ndirect\n0.854723 0.854723 0.854723 Mn\n0.641931 0.641931 0.641931 Mn\n0.357668 0.357668 0.357668 Mn\n0.142299 0.142299 0.142299 Cr\n0.998485 0.998485 0.998485 Fe\n0.499002 0.499002 0.499002 Fe\n0.545327 0.959795 0.251876 P\n0.251876 0.545327 0.959795 P\n0.959795 0.251876 0.545327 P\n0.040913 0.750027 0.453037 P\n0.750027 0.453037 0.040913 P\n0.453037 0.040913 0.750027 P\n0.492455 0.881953 0.684888 O\n0.881953 0.684888 0.492455 O\n0.749222 0.941035 0.097338 O\n0.684888 0.492455 0.881953 O\n0.391436 0.994494 0.184285 O\n0.557648 0.759604 0.413998 O\n0.097338 0.749222 0.941035 O\n0.413998 0.557648 0.759604 O\n0.012207 0.817038 0.603218 O\n0.759604 0.413998 0.557648 O\n0.054635 0.910459 0.250357 O\n0.817038 0.603218 0.012207 O\n0.184285 0.391436 0.994494 O\n0.941035 0.097338 0.749222 O\n0.240501 0.589742 0.436007 O\n0.994494 0.184285 0.391436 O\n0.589742 0.436007 0.240501 O\n0.910459 0.250357 0.054635 O\n0.436007 0.240501 0.589742 O\n0.603218 0.012207 0.817038 O\n0.314821 0.509987 0.117587 O\n0.250357 0.054635 0.910459 O\n0.117587 0.314821 0.509987 O\n0.509987 0.117587 0.314821 O\n",
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],
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"density_atomic": 0.08136145325849828,
"volume": 442.4699726739427,
"volume_molar": 7.401712381988436,
"formula_full": "Mn3 Cr1 Fe2 P6 O24",
"formula_reduced": "Mn3CrFe2(PO4)6",
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"energy": -290.10888879,
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"updated_at": "2021-11-28T01:34:34.538000Z",
"spacegroup": 146
},
{
"id": "mp-1180842",
"created_at": "2022-09-04T14:39:16.734615Z",
"structure_string": "K1 Cu3 Ge1 Se4\n1.0\n6.195237 0.000000 0.000000\n0.000000 6.195237 0.000000\n0.000000 0.000000 6.195237\nK Cu Ge Se\n1 3 1 4\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Ge\n0.218589 0.218589 0.218589 Se\n0.781411 0.781411 0.218589 Se\n0.218589 0.781411 0.781411 Se\n0.781411 0.218589 0.781411 Se\n",
"nsites": 9,
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"elements": [
"K",
"Cu",
"Ge",
"Se"
],
"chemical_system": "Cu-Ge-K-Se",
"density": 4.317335250483607,
"density_atomic": 0.03785024842592526,
"volume": 237.77915269468912,
"volume_molar": 15.910439192455012,
"formula_full": "K1 Cu3 Ge1 Se4",
"formula_reduced": "KCu3GeSe4",
"formula_anonymous": "ABC3D4",
"energy": -35.96455305,
"energy_per_atom": -3.99606145,
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"updated_at": "2021-11-28T01:34:30.034000Z",
"spacegroup": 215
},
{
"id": "mp-775874",
"created_at": "2022-09-04T14:39:16.736071Z",
"structure_string": "Li8 Ti12 Fe4 O32\n1.0\n-2.982827 5.160958 -0.001044\n-0.000622 -0.002389 9.870481\n8.915872 5.142011 -0.001871\nLi Ti Fe O\n8 12 4 32\ndirect\n0.500227 0.890262 0.166452 Li\n0.000763 0.890270 0.666380 Li\n0.999945 0.390169 0.333704 Li\n0.500699 0.390220 0.833751 Li\n0.499911 0.999008 0.499614 Li\n0.999566 0.999035 0.999776 Li\n0.999882 0.498967 0.000233 Li\n0.499258 0.499014 0.500084 Li\n0.746324 0.214589 0.085147 Ti\n0.246004 0.214947 0.584736 Ti\n0.252885 0.215037 0.084307 Ti\n0.752335 0.214555 0.584641 Ti\n0.499349 0.216721 0.332676 Ti\n0.000028 0.216746 0.832377 Ti\n0.999468 0.716395 0.167244 Ti\n0.500165 0.716388 0.667232 Ti\n0.246895 0.715564 0.414953 Ti\n0.746326 0.715693 0.915310 Ti\n0.753489 0.714469 0.415361 Ti\n0.253000 0.714291 0.915076 Ti\n0.000550 0.492494 0.668063 Fe\n0.501357 0.992948 0.832520 Fe\n0.499604 0.492827 0.168082 Fe\n0.000539 0.992864 0.331839 Fe\n0.499963 0.105836 0.166584 O\n0.999977 0.105758 0.666613 O\n0.999807 0.605872 0.333393 O\n0.499811 0.605856 0.833328 O\n0.999737 0.315585 0.000650 O\n0.499670 0.315740 0.500708 O\n0.500031 0.815704 0.499248 O\n0.999991 0.815718 0.999281 O\n0.766137 0.608632 0.077782 O\n0.265452 0.608921 0.578389 O\n0.234302 0.608693 0.078214 O\n0.733846 0.608517 0.577622 O\n0.999900 0.107525 0.157775 O\n0.500911 0.107665 0.657353 O\n0.499498 0.607555 0.342149 O\n0.000937 0.607503 0.842199 O\n0.265394 0.108576 0.421794 O\n0.764746 0.108484 0.921436 O\n0.733887 0.108818 0.422116 O\n0.233579 0.108474 0.922596 O\n0.500077 0.327678 0.018463 O\n0.000239 0.327707 0.518585 O\n0.725463 0.325956 0.241447 O\n0.226262 0.325074 0.742264 O\n0.274204 0.325598 0.242103 O\n0.775035 0.326231 0.741636 O\n0.226132 0.825481 0.258210 O\n0.726414 0.825107 0.757721 O\n0.774853 0.826115 0.258300 O\n0.275876 0.826974 0.758894 O\n0.999696 0.827744 0.481560 O\n0.500209 0.827112 0.982028 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.7437486111113127,
"density_atomic": 0.09247403504813397,
"volume": 605.5753917394353,
"volume_molar": 6.512250446155393,
"formula_full": "Li8 Ti12 Fe4 O32",
"formula_reduced": "Li2Ti3FeO8",
"formula_anonymous": "AB2C3D8",
"energy": -468.79053256,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.764000Z",
"spacegroup": 186
},
{
"id": "mp-1247699",
"created_at": "2022-09-04T14:39:16.737102Z",
"structure_string": "Sr4 Ca12 Mn16 O40\n1.0\n-0.063589 -0.004493 5.592233\n11.113241 -0.024817 -0.128926\n-0.031343 15.450588 -0.018305\nSr Ca Mn O\n4 12 16 40\ndirect\n0.008675 0.002220 0.113358 Sr\n0.981487 0.514103 0.377056 Sr\n0.512085 0.239921 0.388447 Sr\n0.510822 0.231734 0.117499 Sr\n0.023808 0.994295 0.613544 Ca\n0.958095 0.543577 0.129286 Ca\n0.965731 0.545087 0.628981 Ca\n0.979002 0.518905 0.871649 Ca\n0.009843 0.960262 0.384570 Ca\n0.010117 0.958177 0.882734 Ca\n0.544958 0.232381 0.890723 Ca\n0.523335 0.766809 0.376841 Ca\n0.517446 0.759579 0.873839 Ca\n0.483685 0.224836 0.621209 Ca\n0.500435 0.778072 0.121425 Ca\n0.506913 0.780485 0.621841 Ca\n0.510785 0.992196 0.993547 Mn\n0.512063 0.995813 0.498056 Mn\n0.466644 0.508521 0.985195 Mn\n0.466384 0.505409 0.498358 Mn\n0.046985 0.247275 0.994194 Mn\n0.031629 0.238333 0.505992 Mn\n0.992660 0.742679 0.000989 Mn\n0.999783 0.747849 0.503940 Mn\n0.941043 0.268398 0.247525 Mn\n0.914381 0.270508 0.742363 Mn\n0.008064 0.755667 0.248007 Mn\n0.007301 0.756714 0.747147 Mn\n0.526727 0.991665 0.252780 Mn\n0.523824 0.994129 0.752000 Mn\n0.502602 0.518722 0.252598 Mn\n0.502337 0.515056 0.744831 Mn\n0.195422 0.592424 0.249911 O\n0.185674 0.588667 0.753624 O\n0.716819 0.404702 0.204581 O\n0.703182 0.399990 0.681154 O\n0.825148 0.897180 0.240144 O\n0.838187 0.906171 0.735427 O\n0.661725 0.149390 0.251832 O\n0.609752 0.162080 0.753607 O\n0.709700 0.657274 0.228431 O\n0.713492 0.660751 0.725057 O\n0.295862 0.860084 0.271084 O\n0.299821 0.856185 0.771443 O\n0.301894 0.354599 0.518861 O\n0.339768 0.350790 0.997616 O\n0.293277 0.856985 0.484769 O\n0.270593 0.848180 0.981852 O\n0.761428 0.148661 0.001620 O\n0.728595 0.148585 0.511680 O\n0.689512 0.627619 0.026236 O\n0.705607 0.626436 0.521624 O\n0.772927 0.877791 0.012001 O\n0.785306 0.886510 0.516846 O\n0.241501 0.095892 0.476317 O\n0.255819 0.100563 0.969597 O\n0.188016 0.604010 0.501995 O\n0.166008 0.591067 0.996670 O\n0.589615 0.987295 0.377671 O\n0.594461 0.985490 0.873157 O\n0.530774 0.475066 0.375566 O\n0.571047 0.484800 0.869938 O\n0.459775 0.997859 0.126661 O\n0.445037 0.998159 0.626946 O\n0.068991 0.238939 0.127987 O\n0.069613 0.209039 0.633794 O\n0.073178 0.752055 0.123775 O\n0.082721 0.757164 0.626879 O\n0.992889 0.286049 0.378523 O\n0.968382 0.301416 0.873163 O\n0.943517 0.745861 0.376662 O\n0.932779 0.739320 0.874507 O\n",
"nsites": 72,
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"elements": [
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"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.065179276586706,
"density_atomic": 0.07499307996818595,
"volume": 960.0885845806613,
"volume_molar": 8.03026194224154,
"formula_full": "Sr4 Ca12 Mn16 O40",
"formula_reduced": "SrCa3Mn4O10",
"formula_anonymous": "AB3C4D10",
"energy": -556.7978137800001,
"energy_per_atom": -7.733302969166668,
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"updated_at": "2021-11-28T01:34:31.743000Z",
"spacegroup": 1
},
{
"id": "mp-1233274",
"created_at": "2022-09-04T14:39:16.618064Z",
"structure_string": "Rb2 Ba8 Ca1 Sb6 O2\n1.0\n8.628227 -0.362976 -3.897241\n-2.303270 8.100155 -3.847982\n0.005252 0.116575 10.481182\nRb Ba Ca Sb O\n2 8 1 6 2\ndirect\n0.004023 0.007531 0.000075 Rb\n0.412672 0.412425 0.813199 Rb\n0.507862 0.722325 0.693136 Ba\n0.197720 0.987446 0.701439 Ba\n0.827233 0.038844 0.325834 Ba\n0.992663 0.545517 0.741157 Ba\n0.512950 0.300494 0.326332 Ba\n0.759015 0.206102 0.739476 Ba\n0.025877 0.487532 0.292951 Ba\n0.272541 0.823989 0.292633 Ba\n0.589407 0.593189 0.171396 Ca\n0.825264 0.641277 0.022549 Sb\n0.618643 0.144945 0.012831 Sb\n0.208297 0.396029 0.024005 Sb\n0.406036 0.878861 0.012746 Sb\n0.219716 0.227055 0.428940 Sb\n0.776251 0.773196 0.537503 Sb\n0.771596 0.271484 0.532356 O\n0.257949 0.763188 0.506442 O\n",
"nsites": 19,
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"elements": [
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"O"
],
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"density": 4.721022122730373,
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"volume": 728.856951334364,
"volume_molar": 23.101469236000053,
"formula_full": "Rb2 Ba8 Ca1 Sb6 O2",
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"spacegroup": 5
},
{
"id": "mp-1175400",
"created_at": "2022-09-04T14:39:16.626615Z",
"structure_string": "Li9 Co7 O16\n1.0\n4.987442 0.000000 0.000000\n-1.632989 4.785968 0.000000\n-0.143679 -0.123922 11.566054\nLi Co O\n9 7 16\ndirect\n0.000000 0.500000 0.000000 Li\n0.498964 0.498712 0.122781 Li\n0.001378 0.501428 0.248129 Li\n0.499335 0.500386 0.377523 Li\n0.000000 0.500000 0.500000 Li\n0.500665 0.499614 0.622477 Li\n0.998622 0.498572 0.751871 Li\n0.501036 0.501288 0.877219 Li\n0.500000 0.000000 0.000000 Li\n0.006020 0.000050 0.878522 Co\n0.993980 0.999950 0.121478 Co\n0.496783 0.996182 0.243952 Co\n0.001650 0.997116 0.375023 Co\n0.500000 0.000000 0.500000 Co\n0.998350 0.002884 0.624977 Co\n0.503217 0.003818 0.756048 Co\n0.233409 0.775696 0.870253 O\n0.786398 0.780043 0.001705 O\n0.242770 0.777999 0.131298 O\n0.763911 0.770046 0.240660 O\n0.254483 0.772770 0.380633 O\n0.745436 0.770307 0.499455 O\n0.265620 0.779840 0.621823 O\n0.770507 0.772116 0.758219 O\n0.766591 0.224304 0.129747 O\n0.229493 0.227884 0.241781 O\n0.734380 0.220160 0.378177 O\n0.254564 0.229693 0.500545 O\n0.745517 0.227230 0.619367 O\n0.236089 0.229954 0.759340 O\n0.757230 0.222001 0.868702 O\n0.213602 0.219957 0.998295 O\n",
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"elements": [
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],
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"density": 4.396719074584136,
"density_atomic": 0.11590898798581227,
"volume": 276.07867652090044,
"volume_molar": 5.195577033885531,
"formula_full": "Li9 Co7 O16",
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"formula_anonymous": "A7B9C16",
"energy": -200.46272059,
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"updated_at": "2021-11-28T01:34:28.747000Z",
"spacegroup": 2
},
{
"id": "mp-780300",
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