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{
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{
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"created_at": "2022-09-04T14:41:33.830713Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O92\n1.0\n10.886129 -0.008881 -0.022707\n-0.012186 15.413778 -0.011624\n-0.022262 -0.008240 10.790663\nSr Ca Mn Cr O\n4 28 28 4 92\ndirect\n0.012767 0.119291 0.504918 Sr\n0.498431 0.381589 0.997485 Sr\n0.238199 0.384345 0.254974 Sr\n0.246032 0.117156 0.263806 Sr\n0.009632 0.116112 0.990662 Ca\n0.020045 0.626521 0.496168 Ca\n0.020065 0.626542 0.994597 Ca\n0.525171 0.129522 0.506830 Ca\n0.538687 0.120664 0.973863 Ca\n0.524884 0.625067 0.498088 Ca\n0.521029 0.625414 0.994484 Ca\n0.480306 0.385072 0.509964 Ca\n0.486573 0.867928 0.996641 Ca\n0.481996 0.864545 0.515638 Ca\n0.965501 0.385642 0.000338 Ca\n0.976217 0.378916 0.504036 Ca\n0.974507 0.872438 0.004251 Ca\n0.972763 0.873145 0.505941 Ca\n0.224957 0.380641 0.723149 Ca\n0.224842 0.871232 0.246493 Ca\n0.226903 0.869625 0.744435 Ca\n0.738338 0.387265 0.247220 Ca\n0.727615 0.380162 0.747518 Ca\n0.735325 0.865301 0.248508 Ca\n0.728827 0.872358 0.745077 Ca\n0.270250 0.113772 0.730543 Ca\n0.272766 0.627538 0.255981 Ca\n0.271515 0.625947 0.755116 Ca\n0.774891 0.118135 0.253251 Ca\n0.773486 0.123502 0.755749 Ca\n0.772065 0.625220 0.254573 Ca\n0.771208 0.626102 0.754628 Ca\n0.996836 0.995963 0.753863 Mn\n0.000442 0.502472 0.249844 Mn\n0.000360 0.501420 0.749295 Mn\n0.508986 0.983965 0.239931 Mn\n0.500436 0.997891 0.748037 Mn\n0.501255 0.505998 0.250964 Mn\n0.499563 0.503198 0.748568 Mn\n0.241177 0.990535 0.506036 Mn\n0.249147 0.506845 0.000872 Mn\n0.249881 0.504713 0.500840 Mn\n0.751201 0.997197 0.996052 Mn\n0.744468 0.999279 0.501067 Mn\n0.749966 0.504945 0.000507 Mn\n0.751145 0.501512 0.500887 Mn\n0.250023 0.250439 0.496583 Mn\n0.249859 0.749840 0.003174 Mn\n0.250341 0.749125 0.499966 Mn\n0.752524 0.249210 0.000261 Mn\n0.748836 0.250788 0.503649 Mn\n0.749864 0.749639 0.999815 Mn\n0.750496 0.748801 0.500452 Mn\n0.992948 0.252732 0.746649 Mn\n0.000550 0.748631 0.249281 Mn\n0.000447 0.749496 0.750190 Mn\n0.521625 0.258063 0.264815 Mn\n0.503275 0.250622 0.741061 Mn\n0.499549 0.748684 0.252392 Mn\n0.500220 0.748223 0.751938 Mn\n0.994550 0.995193 0.248313 Cr\n0.251310 0.991909 0.995464 Cr\n0.258054 0.242386 0.959112 Cr\n0.985101 0.251327 0.264967 Cr\n0.100939 0.268286 0.603080 O\n0.106472 0.774454 0.104630 O\n0.105554 0.772781 0.602924 O\n0.592224 0.250751 0.106606 O\n0.596979 0.267548 0.593787 O\n0.607799 0.773235 0.108890 O\n0.607957 0.766238 0.607335 O\n0.397374 0.221085 0.370000 O\n0.404281 0.232463 0.899537 O\n0.396341 0.726137 0.397534 O\n0.396770 0.731509 0.898541 O\n0.890645 0.229770 0.402529 O\n0.902287 0.235807 0.904233 O\n0.896217 0.730797 0.395015 O\n0.895347 0.729460 0.895559 O\n0.144567 0.242250 0.346132 O\n0.153705 0.227556 0.842091 O\n0.146942 0.731738 0.351566 O\n0.146955 0.731519 0.853419 O\n0.652780 0.219076 0.355820 O\n0.647201 0.229753 0.852504 O\n0.646899 0.728104 0.354559 O\n0.644517 0.729036 0.856357 O\n0.351365 0.262495 0.647360 O\n0.357677 0.775026 0.146351 O\n0.355111 0.769299 0.646294 O\n0.859610 0.275798 0.141931 O\n0.848572 0.272698 0.649760 O\n0.857565 0.769782 0.143800 O\n0.856571 0.771477 0.644879 O\n0.361179 0.487779 0.139862 O\n0.355530 0.485237 0.644423 O\n0.355693 0.990752 0.157809 O\n0.354264 0.978542 0.645239 O\n0.858059 0.483447 0.143671 O\n0.856113 0.478611 0.645317 O\n0.852475 0.978756 0.147179 O\n0.852261 0.978295 0.645468 O\n0.136554 0.004525 0.359288 O\n0.145794 0.025038 0.861160 O\n0.146390 0.522484 0.353394 O\n0.148015 0.515923 0.851747 O\n0.620555 0.030676 0.355352 O\n0.647958 0.019541 0.849880 O\n0.646342 0.521114 0.355534 O\n0.643717 0.520491 0.856363 O\n0.391744 0.022600 0.901110 O\n0.394994 0.522054 0.395291 O\n0.394213 0.516475 0.894008 O\n0.881835 0.018372 0.387396 O\n0.894983 0.014003 0.898872 O\n0.896266 0.520369 0.395187 O\n0.895814 0.518773 0.896566 O\n0.104290 0.481364 0.102624 O\n0.104197 0.480698 0.603101 O\n0.109459 0.984284 0.102149 O\n0.099913 0.978394 0.615989 O\n0.613517 0.486657 0.112805 O\n0.607319 0.483974 0.604656 O\n0.603451 0.986441 0.093013 O\n0.597236 0.981086 0.598723 O\n0.007592 0.378368 0.283906 O\n0.013487 0.375549 0.789170 O\n0.003279 0.873652 0.286003 O\n0.010874 0.873415 0.792995 O\n0.501343 0.379463 0.280224 O\n0.507195 0.375351 0.772341 O\n0.510493 0.871198 0.301342 O\n0.509908 0.874354 0.785043 O\n0.489693 0.123930 0.718578 O\n0.490426 0.628925 0.209299 O\n0.489673 0.625836 0.713517 O\n0.998466 0.124127 0.214795 O\n0.988177 0.125240 0.727298 O\n0.990697 0.626320 0.209246 O\n0.990081 0.625205 0.711781 O\n0.234499 0.152750 0.049373 O\n0.257289 0.116330 0.513607 O\n0.238238 0.631549 0.039331 O\n0.236532 0.627370 0.540467 O\n0.750253 0.123410 0.036220 O\n0.742278 0.124274 0.543242 O\n0.740814 0.627335 0.038700 O\n0.744610 0.625222 0.539519 O\n0.265147 0.377540 0.477368 O\n0.248453 0.346119 0.012560 O\n0.270207 0.873510 0.458113 O\n0.265106 0.878294 0.961255 O\n0.755710 0.375382 0.460976 O\n0.746432 0.376027 0.966941 O\n0.754028 0.874575 0.461901 O\n0.756656 0.873793 0.960811 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
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"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.302026894757442,
"density_atomic": 0.08615813570098935,
"volume": 1810.6241358494096,
"volume_molar": 6.989636800986222,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O92",
"formula_reduced": "SrCa7Mn7CrO23",
"formula_anonymous": "ABC7D7E23",
"energy": -1204.45113551,
"energy_per_atom": -7.72084061224359,
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"band_gap": 0.0,
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"total_magnetization": 99.9999983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.193000Z",
"spacegroup": 1
},
{
"id": "mp-764887",
"created_at": "2022-09-04T14:44:12.990894Z",
"structure_string": "Co36 P24 O96\n1.0\n9.925922 0.000000 0.000000\n0.000000 8.800006 0.000000\n0.000000 3.276210 20.444861\nCo P O\n36 24 96\ndirect\n0.906004 0.930346 0.940560 Co\n0.393321 0.909038 0.891961 Co\n0.218488 0.962576 0.544949 Co\n0.614687 0.888586 0.582768 Co\n0.580629 0.787684 0.783738 Co\n0.112939 0.960769 0.244420 Co\n0.705075 0.896150 0.296526 Co\n0.080629 0.712316 0.716262 Co\n0.114687 0.611414 0.917232 Co\n0.718488 0.537424 0.955051 Co\n0.277722 0.763941 0.359793 Co\n0.881789 0.718830 0.423436 Co\n0.893321 0.590962 0.608039 Co\n0.381789 0.781170 0.076564 Co\n0.777722 0.736059 0.140207 Co\n0.406004 0.569654 0.559440 Co\n0.387061 0.460769 0.744420 Co\n0.794925 0.396150 0.796526 Co\n0.205075 0.603850 0.203474 Co\n0.612939 0.539231 0.255580 Co\n0.593996 0.430346 0.440560 Co\n0.222278 0.263941 0.859793 Co\n0.618211 0.218830 0.923436 Co\n0.106679 0.409038 0.391961 Co\n0.118211 0.281170 0.576564 Co\n0.722278 0.236059 0.640207 Co\n0.281512 0.462576 0.044949 Co\n0.885313 0.388586 0.082768 Co\n0.919371 0.287684 0.283738 Co\n0.294925 0.103850 0.703474 Co\n0.887061 0.039231 0.755580 Co\n0.419371 0.212316 0.216262 Co\n0.385313 0.111414 0.417232 Co\n0.781512 0.037424 0.455051 Co\n0.606679 0.090962 0.108039 Co\n0.093996 0.069654 0.059440 Co\n0.129950 0.950229 0.828372 P\n0.644971 0.869789 0.998001 P\n0.925140 0.967557 0.605384 P\n0.357543 0.807269 0.670107 P\n0.857543 0.692731 0.829893 P\n0.554234 0.801268 0.439055 P\n0.432210 0.849714 0.218752 P\n0.425140 0.532443 0.894616 P\n0.144971 0.630211 0.501999 P\n0.629950 0.549771 0.671628 P\n0.932210 0.650286 0.281248 P\n0.054234 0.698732 0.060945 P\n0.945766 0.301268 0.939055 P\n0.067790 0.349714 0.718752 P\n0.370050 0.450229 0.328372 P\n0.855029 0.369789 0.498001 P\n0.574860 0.467557 0.105384 P\n0.567790 0.150286 0.781248 P\n0.445766 0.198732 0.560945 P\n0.142457 0.307269 0.170107 P\n0.642457 0.192731 0.329893 P\n0.074860 0.032443 0.394616 P\n0.355029 0.130211 0.001999 P\n0.870050 0.049771 0.171628 P\n0.535359 0.994534 0.825196 O\n0.495443 0.843071 0.981663 O\n0.072840 0.899962 0.765147 O\n0.241983 0.921791 0.646516 O\n0.443361 0.889857 0.716319 O\n0.202517 0.818697 0.875507 O\n0.812450 0.950649 0.556039 O\n0.787198 0.842259 0.794397 O\n0.741416 0.742710 0.983716 O\n0.955481 0.939138 0.430793 O\n0.609667 0.913878 0.484157 O\n0.132555 0.939565 0.342649 O\n0.938537 0.726701 0.890174 O\n0.969061 0.803688 0.637935 O\n0.426716 0.878975 0.402899 O\n0.986765 0.972209 0.139454 O\n0.469061 0.696312 0.862065 O\n0.438537 0.773299 0.609826 O\n0.292716 0.982966 0.044534 O\n0.756817 0.929083 0.192413 O\n0.317833 0.878405 0.265835 O\n0.241416 0.757290 0.516284 O\n0.669250 0.781619 0.391144 O\n0.287198 0.657741 0.705603 O\n0.312450 0.549351 0.943961 O\n0.702517 0.681303 0.624493 O\n0.943361 0.610143 0.783681 O\n0.653559 0.882821 0.073028 O\n0.741983 0.578209 0.853484 O\n0.880585 0.766202 0.325495 O\n0.572840 0.600038 0.734853 O\n0.555241 0.771886 0.257536 O\n0.021384 0.856777 0.020174 O\n0.995443 0.656929 0.518337 O\n0.521384 0.643223 0.479826 O\n0.055241 0.728114 0.242464 O\n0.380585 0.733798 0.174505 O\n0.544519 0.439138 0.930793 O\n0.890333 0.413878 0.984157 O\n0.153559 0.617179 0.426972 O\n0.367445 0.439565 0.842649 O\n0.169250 0.718381 0.108856 O\n0.035359 0.505466 0.674804 O\n0.073284 0.378975 0.902899 O\n0.513235 0.472209 0.639454 O\n0.817833 0.621595 0.234165 O\n0.207284 0.482966 0.544534 O\n0.743183 0.429083 0.692413 O\n0.256817 0.570917 0.307587 O\n0.792716 0.517034 0.455466 O\n0.182167 0.378405 0.765835 O\n0.486765 0.527791 0.360546 O\n0.926716 0.621025 0.097101 O\n0.964641 0.494534 0.325196 O\n0.830750 0.281619 0.891144 O\n0.632555 0.560435 0.157351 O\n0.846441 0.382821 0.573028 O\n0.109667 0.586122 0.015843 O\n0.455481 0.560862 0.069207 O\n0.619415 0.266202 0.825495 O\n0.944759 0.271886 0.757536 O\n0.478616 0.356777 0.520174 O\n0.004557 0.343071 0.481663 O\n0.978616 0.143223 0.979826 O\n0.444759 0.228114 0.742464 O\n0.427160 0.399962 0.265147 O\n0.119415 0.233798 0.674505 O\n0.258017 0.421791 0.146516 O\n0.346441 0.117179 0.926972 O\n0.056639 0.389857 0.216319 O\n0.297483 0.318697 0.375507 O\n0.687550 0.450649 0.056039 O\n0.712802 0.342259 0.294397 O\n0.330750 0.218381 0.608856 O\n0.758584 0.242710 0.483716 O\n0.682167 0.121595 0.734165 O\n0.243183 0.070917 0.807587 O\n0.707284 0.017034 0.955466 O\n0.561463 0.226701 0.390174 O\n0.530939 0.303688 0.137935 O\n0.013235 0.027791 0.860546 O\n0.573284 0.121025 0.597101 O\n0.030939 0.196312 0.362065 O\n0.061463 0.273299 0.109826 O\n0.867445 0.060435 0.657351 O\n0.390333 0.086122 0.515843 O\n0.044519 0.060862 0.569207 O\n0.258584 0.257290 0.016284 O\n0.212802 0.157741 0.205603 O\n0.187550 0.049351 0.443961 O\n0.797483 0.181303 0.124493 O\n0.556639 0.110143 0.283681 O\n0.758017 0.078209 0.353484 O\n0.927160 0.100038 0.234853 O\n0.504557 0.156929 0.018337 O\n0.464641 0.005466 0.174804 O\n",
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"elements": [
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],
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"formula_full": "Co36 P24 O96",
"formula_reduced": "Co3(PO4)2",
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"updated_at": "2021-11-28T01:36:33.957000Z",
"spacegroup": 14
},
{
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{
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"elements": [
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"density": 1.5146018120257718,
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"formula_full": "H96 Ru4 C32 S16 Cl8",
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"updated_at": "2021-11-28T01:36:08.107000Z",
"spacegroup": 61
},
{
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"created_at": "2022-09-04T14:47:18.938849Z",
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}
]
}