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{
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"results": [
{
"id": "mp-1233428",
"created_at": "2022-09-04T14:47:33.506688Z",
"structure_string": "Mg1 V1 Cr2 Fe3 P6 O24\n1.0\n8.606304 -0.044949 -0.031032\n4.310699 -7.518090 -0.006937\n4.309583 -2.525274 -7.089279\nMg V Cr Fe P O\n1 1 2 3 6 24\ndirect\n0.749827 0.749799 0.750034 Mg\n0.562539 0.144044 0.145588 V\n0.988700 0.004796 0.002575 Cr\n0.513044 0.495235 0.495817 Cr\n0.114026 0.628674 0.628851 Fe\n0.385595 0.871936 0.871600 Fe\n0.947984 0.351261 0.350631 Fe\n0.249639 0.250442 0.542200 P\n0.249073 0.958191 0.250370 P\n0.250180 0.541915 0.958108 P\n0.748911 0.448905 0.052902 P\n0.751268 0.051965 0.748182 P\n0.748746 0.749182 0.449359 P\n0.075510 0.095437 0.348857 O\n0.075679 0.480042 0.094658 O\n0.073995 0.350436 0.481575 O\n0.190002 0.109861 0.750131 O\n0.421537 0.150781 0.407171 O\n0.308313 0.391568 0.550073 O\n0.190067 0.951364 0.109345 O\n0.308636 0.751550 0.391387 O\n0.575476 0.613118 0.001214 O\n0.308257 0.550272 0.750929 O\n0.774999 0.247619 0.070702 O\n0.577419 0.000408 0.809542 O\n0.424436 0.018834 0.150429 O\n0.191043 0.748692 0.952010 O\n0.723963 0.430418 0.253112 O\n0.424794 0.404214 0.018251 O\n0.724922 0.252811 0.591859 O\n0.778792 0.069081 0.904834 O\n0.724157 0.592587 0.430021 O\n0.575752 0.808847 0.613738 O\n0.773669 0.907691 0.248344 O\n0.922660 0.690929 0.499109 O\n0.922289 0.499763 0.888012 O\n0.924101 0.887331 0.688479 O\n",
"nsites": 37,
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"elements": [
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"V",
"Cr",
"Fe",
"P",
"O"
],
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"volume": 456.50671580188606,
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"formula_full": "Mg1 V1 Cr2 Fe3 P6 O24",
"formula_reduced": "MgVCr2Fe3(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -296.73589559,
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"updated_at": "2021-11-28T01:38:10.577000Z",
"spacegroup": 146
},
{
"id": "mp-1187000",
"created_at": "2022-09-04T14:47:33.563868Z",
"structure_string": "Sm2 Ga1 Ag1\n1.0\n0.000000 3.696999 3.696999\n3.696999 0.000000 3.696999\n3.696999 3.696999 0.000000\nSm Ga Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Ga",
"Ag"
],
"chemical_system": "Ag-Ga-Sm",
"density": 7.859259936065423,
"density_atomic": 0.03958056564075495,
"volume": 101.05969773916817,
"volume_molar": 15.214893123708114,
"formula_full": "Sm2 Ga1 Ag1",
"formula_reduced": "Sm2GaAg",
"formula_anonymous": "ABC2",
"energy": -17.00811624,
"energy_per_atom": -4.25202906,
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"energy_uncorrected": -17.00811624,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:09.531000Z",
"spacegroup": 225
},
{
"id": "mp-775460",
"created_at": "2022-09-04T14:47:33.848904Z",
"structure_string": "Li8 Cr4 Fe12 O32\n1.0\n5.967680 -5.983619 0.000000\n5.967680 5.983619 0.000000\n0.000000 0.000000 8.385665\nLi Cr Fe O\n8 4 12 32\ndirect\n0.999428 0.751819 0.378764 Li\n0.751819 0.999428 0.621236 Li\n0.248181 0.000572 0.121236 Li\n0.000572 0.248181 0.878764 Li\n0.500872 0.250592 0.377325 Li\n0.749408 0.499128 0.122675 Li\n0.250592 0.500872 0.622675 Li\n0.499128 0.749408 0.877325 Li\n0.123732 0.876268 0.750000 Cr\n0.876268 0.123732 0.250000 Cr\n0.373194 0.373194 0.000000 Cr\n0.626806 0.626806 0.500000 Cr\n0.876694 0.876694 0.000000 Fe\n0.625176 0.874908 0.252535 Fe\n0.374777 0.873682 0.499536 Fe\n0.625223 0.126318 0.999536 Fe\n0.374824 0.125092 0.752535 Fe\n0.123306 0.123306 0.500000 Fe\n0.625697 0.374303 0.750000 Fe\n0.873682 0.374777 0.500464 Fe\n0.125092 0.374824 0.247465 Fe\n0.874908 0.625176 0.747465 Fe\n0.126318 0.625223 0.000464 Fe\n0.374303 0.625697 0.250000 Fe\n0.888160 0.865130 0.760072 O\n0.109957 0.863890 0.985509 O\n0.386466 0.866363 0.260561 O\n0.865130 0.888160 0.239928 O\n0.616191 0.867051 0.481399 O\n0.636428 0.885597 0.019433 O\n0.360070 0.888815 0.740671 O\n0.136110 0.890043 0.514491 O\n0.863890 0.109957 0.014491 O\n0.639930 0.111185 0.240671 O\n0.363572 0.114403 0.519433 O\n0.383809 0.132949 0.981399 O\n0.134870 0.111840 0.739928 O\n0.613534 0.133637 0.760561 O\n0.890043 0.136110 0.485509 O\n0.111840 0.134870 0.260072 O\n0.610221 0.358970 0.990167 O\n0.385281 0.358768 0.761162 O\n0.114403 0.363572 0.480567 O\n0.641030 0.389779 0.509833 O\n0.888815 0.360070 0.259329 O\n0.866363 0.386466 0.739439 O\n0.132949 0.383809 0.018601 O\n0.358768 0.385281 0.238838 O\n0.641232 0.614719 0.738838 O\n0.867051 0.616191 0.518601 O\n0.133637 0.613534 0.239439 O\n0.111185 0.639930 0.759329 O\n0.358970 0.610221 0.009833 O\n0.885597 0.636428 0.980567 O\n0.614719 0.641232 0.261162 O\n0.389779 0.641030 0.490167 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.008392554898905,
"density_atomic": 0.09350849405891029,
"volume": 598.8760760570054,
"volume_molar": 6.440207192520987,
"formula_full": "Li8 Cr4 Fe12 O32",
"formula_reduced": "Li2CrFe3O8",
"formula_anonymous": "AB2C3D8",
"energy": -415.76043386,
"energy_per_atom": -7.424293461785714,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.817000Z",
"spacegroup": 20
},
{
"id": "mp-1229120",
"created_at": "2022-09-04T14:47:34.009277Z",
"structure_string": "Ag2 Bi1 Sb1 Se4\n1.0\n-2.916127 2.916127 5.863367\n2.916127 -2.916127 5.863367\n2.916127 2.916127 -5.863367\nAg Bi Sb Se\n2 1 1 4\ndirect\n0.500000 0.500000 0.000000 Ag\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Bi\n0.000000 0.000000 0.000000 Sb\n0.497899 0.997899 0.500000 Se\n0.244944 0.244944 0.000000 Se\n0.002101 0.502101 0.500000 Se\n0.755056 0.755056 0.000000 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ag",
"Bi",
"Sb",
"Se"
],
"chemical_system": "Ag-Bi-Sb-Se",
"density": 7.179529875820542,
"density_atomic": 0.04011160586713199,
"volume": 199.4435233159117,
"volume_molar": 15.013462138484527,
"formula_full": "Ag2 Bi1 Sb1 Se4",
"formula_reduced": "Ag2BiSbSe4",
"formula_anonymous": "ABC2D4",
"energy": -30.98963319,
"energy_per_atom": -3.87370414875,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.079000Z",
"spacegroup": 119
},
{
"id": "mp-752873",
"created_at": "2022-09-04T14:47:34.029572Z",
"structure_string": "Li32 Fe4 O16 F8\n1.0\n-2.869945 -5.022507 0.674957\n7.769500 -4.510536 -0.632912\n-0.998014 2.533284 11.766718\nLi Fe O F\n32 4 16 8\ndirect\n0.293364 0.192092 0.173601 Li\n0.793372 0.692058 0.173653 Li\n0.043335 0.442146 0.672969 Li\n0.543206 0.942268 0.673073 Li\n0.956756 0.557889 0.326953 Li\n0.456699 0.057894 0.327089 Li\n0.706538 0.807990 0.826354 Li\n0.206641 0.307787 0.826283 Li\n0.964466 0.230544 0.307417 Li\n0.464324 0.730646 0.307446 Li\n0.714392 0.480672 0.806900 Li\n0.214293 0.980614 0.807038 Li\n0.285593 0.519377 0.192922 Li\n0.785623 0.019248 0.193033 Li\n0.035502 0.769354 0.692587 Li\n0.535579 0.269466 0.692427 Li\n0.520732 0.425564 0.356895 Li\n0.020671 0.925409 0.356987 Li\n0.270594 0.675516 0.856530 Li\n0.770616 0.175565 0.856414 Li\n0.729344 0.324518 0.143606 Li\n0.229466 0.824448 0.143604 Li\n0.479300 0.574590 0.643010 Li\n0.979206 0.074309 0.643041 Li\n0.085886 0.309659 0.050223 Li\n0.585952 0.809626 0.050211 Li\n0.835881 0.560269 0.549927 Li\n0.335861 0.060061 0.550039 Li\n0.164120 0.439915 0.449896 Li\n0.664090 0.939865 0.450076 Li\n0.914055 0.690244 0.949733 Li\n0.413982 0.190317 0.949709 Li\n0.500010 0.500053 0.999981 Fe\n0.249990 0.750014 0.500103 Fe\n0.000013 0.999975 0.000045 Fe\n0.750305 0.250069 0.500124 Fe\n0.957547 0.172556 0.138713 O\n0.457649 0.672606 0.138718 O\n0.707490 0.423202 0.638221 O\n0.207254 0.923180 0.638446 O\n0.292695 0.576886 0.361672 O\n0.792650 0.076891 0.361882 O\n0.042318 0.827444 0.861278 O\n0.542432 0.327440 0.861286 O\n0.419568 0.339051 0.097261 O\n0.919692 0.839007 0.097291 O\n0.169664 0.588727 0.597313 O\n0.669549 0.088797 0.597373 O\n0.830416 0.411211 0.402658 O\n0.330284 0.911314 0.402723 O\n0.580404 0.661024 0.902734 O\n0.080326 0.160956 0.902727 O\n0.303321 0.250700 0.343622 F\n0.803298 0.750910 0.344018 F\n0.054380 0.501340 0.842543 F\n0.553969 0.001276 0.842215 F\n0.946066 0.498723 0.157772 F\n0.445827 0.998372 0.157478 F\n0.696766 0.749068 0.655849 F\n0.196677 0.249284 0.656308 F\n",
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"elements": [
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"Fe",
"O",
"F"
],
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"density": 2.3083346875504316,
"density_atomic": 0.09772661613810044,
"volume": 613.9576132996582,
"volume_molar": 6.162231946606982,
"formula_full": "Li32 Fe4 O16 F8",
"formula_reduced": "Li8Fe(O2F)2",
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"energy": -323.31773701,
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"updated_at": "2021-11-28T01:38:19.334000Z",
"spacegroup": 2
},
{
"id": "mp-1212960",
"created_at": "2022-09-04T14:47:34.029587Z",
"structure_string": "Er8 Sc12 Si16\n1.0\n7.072361 0.000000 0.000000\n0.000000 7.358722 0.000000\n0.000000 0.000000 13.960950\nEr Sc Si\n8 12 16\ndirect\n0.011931 0.174650 0.097065 Er\n0.988069 0.825350 0.902935 Er\n0.488069 0.674650 0.902935 Er\n0.988069 0.825350 0.597065 Er\n0.511931 0.325350 0.097065 Er\n0.011931 0.174650 0.402935 Er\n0.511931 0.325350 0.402935 Er\n0.488069 0.674650 0.597065 Er\n0.160952 0.503486 0.750000 Sc\n0.839048 0.496514 0.250000 Sc\n0.339048 0.003486 0.250000 Sc\n0.660952 0.996514 0.750000 Sc\n0.329854 0.176856 0.624672 Sc\n0.670146 0.823144 0.375328 Sc\n0.170146 0.676856 0.375328 Sc\n0.670146 0.823144 0.124672 Sc\n0.829854 0.323144 0.624672 Sc\n0.329854 0.176856 0.875328 Sc\n0.829854 0.323144 0.875328 Sc\n0.170146 0.676856 0.124672 Sc\n0.032795 0.118122 0.750000 Si\n0.967205 0.881878 0.250000 Si\n0.467205 0.618122 0.250000 Si\n0.532795 0.381878 0.750000 Si\n0.285574 0.873398 0.750000 Si\n0.714426 0.126602 0.250000 Si\n0.214426 0.373398 0.250000 Si\n0.785574 0.626602 0.750000 Si\n0.158035 0.464818 0.539472 Si\n0.841965 0.535182 0.460528 Si\n0.341965 0.964818 0.460528 Si\n0.841965 0.535182 0.039472 Si\n0.658035 0.035182 0.539472 Si\n0.158035 0.464818 0.960528 Si\n0.658035 0.035182 0.960528 Si\n0.341965 0.964818 0.039472 Si\n",
"nsites": 36,
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"elements": [
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],
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"volume": 726.5772385792409,
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"formula_full": "Er8 Sc12 Si16",
"formula_reduced": "Er2Sc3Si4",
"formula_anonymous": "A2B3C4",
"energy": -227.99431315000004,
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"updated_at": "2021-11-28T01:38:17.081000Z",
"spacegroup": 62
},
{
"id": "mp-677733",
"created_at": "2022-09-04T14:47:33.506925Z",
"structure_string": "K8 Ti4 Al4 P12 O48\n1.0\n9.843587 0.000000 0.000000\n0.000000 9.843587 0.000000\n0.000000 0.000000 9.843587\nK Ti Al P O\n8 4 4 12 48\ndirect\n0.040319 0.959681 0.459681 K\n0.181084 0.681084 0.818916 K\n0.318916 0.318916 0.318916 K\n0.459681 0.040319 0.959681 K\n0.540319 0.540319 0.540319 K\n0.681084 0.818916 0.181084 K\n0.818916 0.181084 0.681084 K\n0.959681 0.459681 0.040319 K\n0.163745 0.336255 0.663745 Ti\n0.336255 0.663745 0.163745 Ti\n0.663745 0.163745 0.336255 Ti\n0.836255 0.836255 0.836255 Ti\n0.108082 0.108082 0.108082 Al\n0.391918 0.891918 0.608082 Al\n0.608082 0.391918 0.891918 Al\n0.891918 0.608082 0.391918 Al\n0.021375 0.796072 0.127991 P\n0.127991 0.021375 0.796072 P\n0.203928 0.627991 0.478625 P\n0.296072 0.372009 0.978625 P\n0.372009 0.978625 0.296072 P\n0.478625 0.203928 0.627991 P\n0.521375 0.703928 0.872009 P\n0.627991 0.478625 0.203928 P\n0.703928 0.872009 0.521375 P\n0.796072 0.127991 0.021375 P\n0.872009 0.521375 0.703928 P\n0.978625 0.296072 0.372009 P\n0.009795 0.446214 0.728250 O\n0.017243 0.945924 0.170645 O\n0.049709 0.204343 0.268343 O\n0.053786 0.271750 0.509795 O\n0.054076 0.670645 0.482757 O\n0.102377 0.170631 0.749833 O\n0.170645 0.017243 0.945924 O\n0.170631 0.749833 0.102377 O\n0.204343 0.268343 0.049709 O\n0.228250 0.490205 0.553786 O\n0.231657 0.950291 0.704343 O\n0.249833 0.397623 0.829369 O\n0.250167 0.602377 0.329369 O\n0.268343 0.049709 0.204343 O\n0.271750 0.509795 0.053786 O\n0.295657 0.731657 0.549709 O\n0.329369 0.250167 0.602377 O\n0.329355 0.982757 0.445924 O\n0.397623 0.829369 0.249833 O\n0.445924 0.329355 0.982757 O\n0.446214 0.728250 0.009795 O\n0.450291 0.795657 0.768343 O\n0.482757 0.054076 0.670645 O\n0.490205 0.553786 0.228250 O\n0.509795 0.053786 0.271750 O\n0.517243 0.554076 0.829355 O\n0.549709 0.295657 0.731657 O\n0.553786 0.228250 0.490205 O\n0.554076 0.829355 0.517243 O\n0.602377 0.329369 0.250167 O\n0.670645 0.482757 0.054076 O\n0.670631 0.750167 0.897623 O\n0.704343 0.231657 0.950291 O\n0.728250 0.009795 0.446214 O\n0.731657 0.549709 0.295657 O\n0.749833 0.102377 0.170631 O\n0.750167 0.897623 0.670631 O\n0.768343 0.450291 0.795657 O\n0.771750 0.990205 0.946214 O\n0.795657 0.768343 0.450291 O\n0.829369 0.249833 0.397623 O\n0.829355 0.517243 0.554076 O\n0.897623 0.670631 0.750167 O\n0.945924 0.170645 0.017243 O\n0.946214 0.771750 0.990205 O\n0.950291 0.704343 0.231657 O\n0.982757 0.445924 0.329355 O\n0.990205 0.946214 0.771750 O\n",
"nsites": 76,
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],
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"volume": 953.8062241488691,
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"formula_full": "K8 Ti4 Al4 P12 O48",
"formula_reduced": "K2TiAl(PO4)3",
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}