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{
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"results": [
{
"id": "mp-1233857",
"created_at": "2022-09-04T14:39:10.419046Z",
"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.120316 5.302003 6.456388\n3.199218 5.342992 -6.451850\n-6.058427 -0.050308 -6.336214\nMg Ag Pb O\n1 14 6 18\ndirect\n0.475171 0.961311 0.567180 Mg\n0.842960 0.160584 0.680057 Ag\n0.170168 0.322520 0.841748 Ag\n0.700891 0.828356 0.872592 Ag\n0.328774 0.161029 0.167195 Ag\n0.104132 0.920674 0.940566 Ag\n0.255842 0.718035 0.786609 Ag\n0.419466 0.585895 0.591357 Ag\n0.593985 0.407198 0.416816 Ag\n0.750543 0.233021 0.262546 Ag\n0.909086 0.060900 0.090153 Ag\n0.003122 0.488133 0.516397 Ag\n0.832082 0.642992 0.194219 Ag\n0.157780 0.820056 0.345462 Ag\n0.497902 0.491412 0.007334 Ag\n0.503181 0.162525 0.835208 Pb\n0.834138 0.490406 0.846623 Pb\n0.172722 0.160219 0.504109 Pb\n0.842368 0.827583 0.524037 Pb\n0.166553 0.486898 0.180955 Pb\n0.503797 0.827124 0.195797 Pb\n0.774080 0.219632 0.864193 O\n0.562621 0.431662 0.817959 O\n0.902769 0.098686 0.492113 O\n0.233732 0.140538 0.776054 O\n0.877821 0.761644 0.797855 O\n0.481562 0.910215 0.806525 O\n0.103313 0.502429 0.906382 O\n0.441112 0.176342 0.547093 O\n0.816060 0.555363 0.572995 O\n0.518007 0.109795 0.103857 O\n0.191056 0.425915 0.456060 O\n0.895842 0.463991 0.122462 O\n0.564256 0.833896 0.477119 O\n0.140409 0.217158 0.231904 O\n0.788391 0.837544 0.257222 O\n0.430994 0.541413 0.198503 O\n0.121643 0.892710 0.538419 O\n0.215380 0.750489 0.163740 O\n",
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"formula_full": "Mg1 Ag14 Pb6 O18",
"formula_reduced": "MgAg14(PbO3)6",
"formula_anonymous": "AB6C14D18",
"energy": -186.78873968,
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"updated_at": "2021-11-28T01:34:32Z",
"spacegroup": 1
},
{
"id": "mp-1520379",
"created_at": "2022-09-04T14:39:07.112153Z",
"structure_string": "Sr1 Ca1 Y1 V1 O6\n1.0\n-0.000000 -4.092032 -4.092032\n4.092032 0.000000 -4.092032\n4.092032 -4.092032 -0.000000\nSr Ca Y V O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Y\n-0.000000 -0.000000 -0.000000 V\n0.768750 0.231250 0.231250 O\n0.231250 0.768750 0.768750 O\n0.768750 0.231250 0.768750 O\n0.231250 0.768750 0.231250 O\n0.768750 0.768750 0.231250 O\n0.231250 0.231250 0.768750 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Ca",
"Y",
"V",
"O"
],
"chemical_system": "Ca-O-Sr-V-Y",
"density": 4.405105677137457,
"density_atomic": 0.07297144402139354,
"volume": 137.03990833822928,
"volume_molar": 8.252736177503143,
"formula_full": "Sr1 Ca1 Y1 V1 O6",
"formula_reduced": "SrCaYVO6",
"formula_anonymous": "ABCDE6",
"energy": -79.81287909000001,
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"updated_at": "2021-11-28T01:34:35.329000Z",
"spacegroup": 216
},
{
"id": "mp-630773",
"created_at": "2022-09-04T14:39:09.336969Z",
"structure_string": "Cd2 In2 Ga2 S8\n1.0\n1.956869 -3.389396 0.000000\n1.956869 3.389396 0.000000\n0.000000 0.000000 25.361872\nCd In Ga S\n2 2 2 8\ndirect\n0.000000 0.000000 0.246083 Cd\n0.000000 0.000000 0.753917 Cd\n0.666667 0.333333 0.397494 In\n0.333333 0.666667 0.602506 In\n0.666667 0.333333 0.897703 Ga\n0.333333 0.666667 0.102297 Ga\n0.666667 0.333333 0.557469 S\n0.333333 0.666667 0.697082 S\n0.666667 0.333333 0.065584 S\n0.333333 0.666667 0.442531 S\n0.666667 0.333333 0.810380 S\n0.666667 0.333333 0.302918 S\n0.333333 0.666667 0.189620 S\n0.333333 0.666667 0.934416 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cd",
"In",
"Ga",
"S"
],
"chemical_system": "Cd-Ga-In-S",
"density": 4.197485818326552,
"density_atomic": 0.041613348897399975,
"volume": 336.4305053774398,
"volume_molar": 14.47165613814914,
"formula_full": "Cd2 In2 Ga2 S8",
"formula_reduced": "CdInGaS4",
"formula_anonymous": "ABCD4",
"energy": -58.27086338,
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"updated_at": "2021-11-28T01:34:27.973000Z",
"spacegroup": 164
},
{
"id": "mp-760242",
"created_at": "2022-09-04T14:40:13.736496Z",
"structure_string": "Li2 V2 O2 F8\n1.0\n5.401869 0.000000 0.000000\n-2.149768 5.275661 0.000000\n-0.766886 -2.211969 6.633426\nLi V O F\n2 2 2 8\ndirect\n0.667562 0.310831 0.747282 Li\n0.332438 0.689169 0.252718 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.916624 0.018128 0.246747 O\n0.083376 0.981872 0.753253 O\n0.766105 0.151221 0.940815 F\n0.036693 0.690342 0.388215 F\n0.716508 0.663232 0.891326 F\n0.368984 0.189730 0.516913 F\n0.631016 0.810270 0.483087 F\n0.283492 0.336768 0.108674 F\n0.963307 0.309658 0.611785 F\n0.233895 0.848779 0.059185 F\n",
"nsites": 14,
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"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.6330005958270593,
"density_atomic": 0.07405752909824113,
"volume": 189.04222393685694,
"volume_molar": 8.131706300937099,
"formula_full": "Li2 V2 O2 F8",
"formula_reduced": "LiVOF4",
"formula_anonymous": "ABCD4",
"energy": -86.76675643,
"energy_per_atom": -6.197625459285715,
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"band_gap": 2.1252,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.699000Z",
"spacegroup": 2
},
{
"id": "mp-1176658",
"created_at": "2022-09-04T14:40:21.465823Z",
"structure_string": "Li2 Mn4 O4 F6\n1.0\n0.000121 4.995512 0.000002\n-5.564949 -2.497892 0.054914\n2.354003 0.000061 6.456455\nLi Mn O F\n2 4 4 6\ndirect\n0.499998 0.500001 0.000003 Li\n0.500005 0.500002 0.500002 Li\n0.162058 0.877061 0.368892 Mn\n0.214999 0.877052 0.868879 Mn\n0.784969 0.122937 0.131124 Mn\n0.837943 0.122927 0.631105 Mn\n0.978068 0.100570 0.366941 O\n0.622516 0.100594 0.866956 O\n0.377493 0.899405 0.133035 O\n0.021926 0.899431 0.633053 O\n0.208503 0.499964 0.749932 F\n0.791501 0.500038 0.250068 F\n0.579730 0.253484 0.550543 F\n0.173761 0.253566 0.050618 F\n0.826249 0.746444 0.949387 F\n0.420282 0.746525 0.449461 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.794526117947419,
"density_atomic": 0.08882386014003919,
"volume": 180.13177962289063,
"volume_molar": 6.7798683264896695,
"formula_full": "Li2 Mn4 O4 F6",
"formula_reduced": "LiMn2O2F3",
"formula_anonymous": "AB2C2D3",
"energy": -112.60858044,
"energy_per_atom": -7.0380362775,
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"updated_at": "2021-11-28T01:34:54.311000Z",
"spacegroup": 15
},
{
"id": "mp-1234597",
"created_at": "2022-09-04T14:40:56.521699Z",
"structure_string": "Mg1 Zn4 Se8 O20\n1.0\n6.437965 0.118155 0.000000\n0.128069 7.196848 0.000000\n0.000000 0.000000 10.299678\nMg Zn Se O\n1 4 8 20\ndirect\n0.750000 0.500000 0.736552 Mg\n0.750000 0.000000 0.944551 Zn\n0.250000 0.500000 0.560844 Zn\n0.250000 0.000000 0.048512 Zn\n0.750000 0.500000 0.426397 Zn\n0.085966 0.319140 0.859658 Se\n0.538766 0.153663 0.658812 Se\n0.961234 0.846337 0.658812 Se\n0.414034 0.680860 0.859658 Se\n0.955276 0.632788 0.155168 Se\n0.455881 0.859122 0.339520 Se\n0.044119 0.140878 0.339520 Se\n0.544724 0.367212 0.155168 Se\n0.750000 0.000000 0.580096 O\n0.250000 0.500000 0.940631 O\n0.250000 0.000000 0.428698 O\n0.750000 0.500000 0.067374 O\n0.216088 0.293613 0.708563 O\n0.668541 0.229133 0.792079 O\n0.831459 0.770867 0.792079 O\n0.283912 0.706387 0.708563 O\n0.827217 0.696362 0.295078 O\n0.335066 0.807134 0.197765 O\n0.164934 0.192866 0.197765 O\n0.672783 0.303638 0.295078 O\n0.059641 0.344615 0.427784 O\n0.561453 0.164924 0.071322 O\n0.938547 0.835076 0.071322 O\n0.440359 0.655385 0.427784 O\n0.927009 0.626698 0.578880 O\n0.460820 0.924405 0.901666 O\n0.039180 0.075595 0.901666 O\n0.572991 0.373302 0.578880 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
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"Zn",
"Se",
"O"
],
"chemical_system": "Mg-O-Se-Zn",
"density": 4.30784260718096,
"density_atomic": 0.06917373261862439,
"volume": 477.0596981073572,
"volume_molar": 8.70582016038064,
"formula_full": "Mg1 Zn4 Se8 O20",
"formula_reduced": "MgZn4(Se2O5)4",
"formula_anonymous": "AB4C8D20",
"energy": -177.36276563,
"energy_per_atom": -5.374629261515152,
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"updated_at": "2021-11-28T01:35:00.335000Z",
"spacegroup": 3
},
{
"id": "mp-15791",
"created_at": "2022-09-04T14:39:48.203081Z",
"structure_string": "Li1 Er1 S2\n1.0\n6.266678 -1.937501 0.000000\n6.266678 1.937501 0.000000\n5.667651 0.000000 3.301954\nLi Er S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Er\n0.749754 0.749754 0.749754 S\n0.250246 0.250246 0.250246 S\n",
"nsites": 4,
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"elements": [
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"Er",
"S"
],
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"density": 4.9356855217514575,
"density_atomic": 0.04988611248160633,
"volume": 80.18263602871146,
"volume_molar": 12.071778016818696,
"formula_full": "Li1 Er1 S2",
"formula_reduced": "LiErS2",
"formula_anonymous": "ABC2",
"energy": -23.18068585,
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"updated_at": "2021-11-28T01:34:31.568000Z",
"spacegroup": 166
},
{
"id": "mp-1233796",
"created_at": "2022-09-04T14:40:25.129793Z",
"structure_string": "Mg1 Tl2 Pb16 Br18 O8\n1.0\n8.560186 -0.131814 -0.019370\n-0.204450 12.752792 0.217923\n-0.030541 0.213663 12.865032\nMg Tl Pb Br O\n1 2 16 18 8\ndirect\n0.356509 0.972079 0.437235 Mg\n0.662422 0.749232 0.753124 Tl\n0.350478 0.282493 0.246670 Tl\n0.826171 0.334019 0.977841 Pb\n0.357262 0.203362 0.622752 Pb\n0.177666 0.663304 0.022215 Pb\n0.650447 0.391831 0.697006 Pb\n0.639002 0.116830 0.812330 Pb\n0.653968 0.800715 0.371824 Pb\n0.189639 0.731323 0.438573 Pb\n0.824514 0.972070 0.145114 Pb\n0.348569 0.561884 0.299332 Pb\n0.185937 0.479634 0.669550 Pb\n0.824446 0.172364 0.537939 Pb\n0.358287 0.876997 0.182977 Pb\n0.363465 0.305521 0.888733 Pb\n0.170889 0.022985 0.837025 Pb\n0.629129 0.684353 0.117507 Pb\n0.814930 0.522945 0.340963 Pb\n0.869564 0.865702 0.953421 Br\n0.117292 0.129155 0.031369 Br\n0.088427 0.464971 0.136554 Br\n0.621235 0.426779 0.125338 Br\n0.395649 0.567916 0.882080 Br\n0.431900 0.623651 0.579380 Br\n0.127134 0.382763 0.467886 Br\n0.129628 0.072977 0.369606 Br\n0.606771 0.076600 0.377067 Br\n0.992115 0.766042 0.234188 Br\n0.871616 0.973807 0.645717 Br\n0.385951 0.940635 0.630235 Br\n0.887328 0.537257 0.859762 Br\n0.603698 0.368448 0.439574 Br\n0.387261 0.868492 0.924409 Br\n0.870380 0.621453 0.541442 Br\n0.601306 0.129120 0.068271 Br\n0.004456 0.256197 0.746634 Br\n0.627410 0.209692 0.650179 O\n0.370614 0.145631 0.800345 O\n0.363718 0.693537 0.148913 O\n0.620264 0.639033 0.298086 O\n0.625765 0.853530 0.192646 O\n0.377907 0.362505 0.709643 O\n0.630277 0.299283 0.858956 O\n0.391415 0.844428 0.361881 O\n",
"nsites": 45,
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"elements": [
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"Pb",
"Br",
"O"
],
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"density": 6.287060785964643,
"density_atomic": 0.03205866944611969,
"volume": 1403.6764712157044,
"volume_molar": 18.78474953591347,
"formula_full": "Mg1 Tl2 Pb16 Br18 O8",
"formula_reduced": "MgTl2Pb16(Br9O4)2",
"formula_anonymous": "AB2C8D16E18",
"energy": -186.94638341,
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"updated_at": "2021-11-28T01:34:52.006000Z",
"spacegroup": 1
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{
"id": "mp-18334",
"created_at": "2022-09-04T14:40:31.786860Z",
"structure_string": "Na4 Ho4 Ge4 O16\n1.0\n5.322469 0.000000 0.000000\n0.000000 6.484396 0.000000\n0.000000 0.000000 11.480038\nNa Ho Ge O\n4 4 4 16\ndirect\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.005361 0.750000 0.777394 Ho\n0.505361 0.250000 0.722606 Ho\n0.994639 0.250000 0.222606 Ho\n0.494639 0.750000 0.277394 Ho\n0.052882 0.750000 0.097937 Ge\n0.552882 0.250000 0.402063 Ge\n0.947118 0.250000 0.902063 Ge\n0.447118 0.750000 0.597937 Ge\n0.171623 0.750000 0.954496 O\n0.671623 0.250000 0.545504 O\n0.828377 0.250000 0.045504 O\n0.328377 0.750000 0.454496 O\n0.792713 0.041911 0.824975 O\n0.292713 0.958089 0.675025 O\n0.207287 0.541911 0.175025 O\n0.707287 0.458089 0.324975 O\n0.207287 0.958089 0.175025 O\n0.707287 0.041911 0.324975 O\n0.792713 0.458089 0.824975 O\n0.292713 0.541911 0.675025 O\n0.773885 0.750000 0.611553 O\n0.273885 0.250000 0.888447 O\n0.226115 0.250000 0.388447 O\n0.726115 0.750000 0.111553 O\n",
"nsites": 28,
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"elements": [
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"Ho",
"Ge",
"O"
],
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"density": 5.440953271053589,
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"volume": 396.2105135378259,
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"formula_full": "Na4 Ho4 Ge4 O16",
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},
{
"id": "mp-1213268",
"created_at": "2022-09-04T14:39:28.735158Z",
"structure_string": "Cs4 Lu8 Cl28\n1.0\n6.962723 0.000000 0.000000\n0.000000 12.599084 0.000000\n0.000000 0.000000 13.501506\nCs Lu Cl\n4 8 28\ndirect\n0.250000 0.804178 0.042896 Cs\n0.750000 0.195822 0.957104 Cs\n0.750000 0.304178 0.457104 Cs\n0.250000 0.695822 0.542896 Cs\n0.250000 0.459462 0.237614 Lu\n0.750000 0.540538 0.762386 Lu\n0.750000 0.959462 0.262386 Lu\n0.250000 0.040538 0.737614 Lu\n0.250000 0.157657 0.250783 Lu\n0.750000 0.842343 0.749217 Lu\n0.750000 0.657657 0.249217 Lu\n0.250000 0.342343 0.750783 Lu\n0.013643 0.306712 0.176831 Cl\n0.986357 0.693288 0.823169 Cl\n0.986357 0.806712 0.323169 Cl\n0.513643 0.693288 0.823169 Cl\n0.013643 0.193288 0.676831 Cl\n0.486357 0.306712 0.176831 Cl\n0.486357 0.193288 0.676831 Cl\n0.513643 0.806712 0.323169 Cl\n0.007353 0.575014 0.124514 Cl\n0.992647 0.424986 0.875486 Cl\n0.992647 0.075014 0.375486 Cl\n0.507353 0.424986 0.875486 Cl\n0.007353 0.924986 0.624514 Cl\n0.492647 0.575014 0.124514 Cl\n0.492647 0.924986 0.624514 Cl\n0.507353 0.075014 0.375486 Cl\n0.010327 0.040062 0.136589 Cl\n0.989673 0.959938 0.863411 Cl\n0.989673 0.540062 0.363411 Cl\n0.510327 0.959938 0.863411 Cl\n0.010327 0.459938 0.636589 Cl\n0.489673 0.040062 0.136589 Cl\n0.489673 0.459938 0.636589 Cl\n0.510327 0.540062 0.363411 Cl\n0.250000 0.311558 0.389536 Cl\n0.750000 0.688442 0.610464 Cl\n0.750000 0.811558 0.110464 Cl\n0.250000 0.188442 0.889536 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Lu",
"Cl"
],
"chemical_system": "Cl-Cs-Lu",
"density": 4.099513984320457,
"density_atomic": 0.0337722261091214,
"volume": 1184.4051935088924,
"volume_molar": 17.831636980463973,
"formula_full": "Cs4 Lu8 Cl28",
"formula_reduced": "CsLu2Cl7",
"formula_anonymous": "AB2C7",
"energy": -198.12110099,
"energy_per_atom": -4.95302752475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -180.92910099,
"band_gap": 4.658,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.692000Z",
"spacegroup": 62
},
{
"id": "mp-1233033",
"created_at": "2022-09-04T14:39:07.153212Z",
"structure_string": "Ca1 P4 Br12 O4\n1.0\n5.862001 -0.341711 0.000315\n-0.391815 11.714923 0.026822\n-0.002267 0.025580 11.676384\nCa P Br O\n1 4 12 4\ndirect\n0.419451 0.014264 0.246396 Ca\n0.372112 0.329309 0.246711 P\n0.604126 0.686177 0.745751 P\n0.927988 0.184653 0.744398 P\n0.043804 0.748084 0.244398 P\n0.828317 0.668364 0.596740 Br\n0.910445 0.040538 0.247066 Br\n0.310025 0.827042 0.401822 Br\n0.701127 0.167508 0.894954 Br\n0.172591 0.360444 0.399022 Br\n0.826567 0.666488 0.895354 Br\n0.371119 0.528165 0.745172 Br\n0.698467 0.163746 0.595267 Br\n0.109737 0.029708 0.746737 Br\n0.173351 0.359883 0.093615 Br\n0.310092 0.831039 0.088062 Br\n0.655617 0.461755 0.245923 Br\n0.492547 0.793845 0.745787 O\n0.075461 0.293589 0.742290 O\n0.446032 0.210683 0.247500 O\n0.061444 0.622217 0.243434 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"P",
"Br",
"O"
],
"chemical_system": "Br-Ca-O-P",
"density": 2.4625750595181914,
"density_atomic": 0.026240693730470086,
"volume": 800.2837202286038,
"volume_molar": 22.949624815014822,
"formula_full": "Ca1 P4 Br12 O4",
"formula_reduced": "CaP4(Br3O)4",
"formula_anonymous": "AB4C4D12",
"energy": -92.44118286,
"energy_per_atom": -4.401961088571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.28518286,
"band_gap": 2.1948,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.030000Z",
"spacegroup": 6
},
{
"id": "mp-1025819",
"created_at": "2022-09-04T14:41:56.922095Z",
"structure_string": "Mo3 Se4 S2\n1.0\n1.639222 -2.839215 0.000000\n1.639222 2.839215 0.000000\n0.000000 0.000000 30.144479\nMo Se S\n3 4 2\ndirect\n0.000000 0.000000 0.768651 Mo\n0.000000 0.000000 0.231349 Mo\n0.333333 0.666667 0.000000 Mo\n0.333333 0.666667 0.712646 Se\n0.333333 0.666667 0.175328 Se\n0.333333 0.666667 0.824672 Se\n0.333333 0.666667 0.287354 Se\n0.000000 0.000000 0.050942 S\n0.000000 0.000000 0.949058 S\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Se",
"S"
],
"chemical_system": "Mo-S-Se",
"density": 3.9519839856109753,
"density_atomic": 0.03207514857328757,
"volume": 280.59106193806593,
"volume_molar": 18.77509856654346,
"formula_full": "Mo3 Se4 S2",
"formula_reduced": "Mo3(Se2S)2",
"formula_anonymous": "A2B3C4",
"energy": -64.2159333,
"energy_per_atom": -7.1351037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -61.3219333,
"band_gap": 0.5916999999999999,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.335000Z",
"spacegroup": 187
}
]
}