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{
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"results": [
{
"id": "mp-753797",
"created_at": "2022-09-04T14:46:20.342372Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n0.000001 -0.000019 5.099351\n10.498855 0.001066 0.000001\n0.000697 6.852321 -0.000025\nLi V Si O\n4 4 4 16\ndirect\n0.244273 0.149489 0.503777 Li\n0.744303 0.350392 0.003834 Li\n0.244303 0.649611 0.996165 Li\n0.744272 0.850510 0.496225 Li\n0.746337 0.333291 0.509758 V\n0.246322 0.666701 0.490235 V\n0.246331 0.166672 0.009636 V\n0.746329 0.833327 0.990366 V\n0.749835 0.094724 0.760643 Si\n0.249865 0.405088 0.260611 Si\n0.749863 0.594912 0.739389 Si\n0.249839 0.905276 0.239361 Si\n0.189289 0.059152 0.236293 O\n0.689575 0.441005 0.736305 O\n0.189563 0.558993 0.263689 O\n0.689285 0.940851 0.763713 O\n0.067894 0.122815 0.768143 O\n0.567818 0.376855 0.268109 O\n0.067813 0.623148 0.731890 O\n0.567898 0.877190 0.231859 O\n0.631113 0.159792 0.560520 O\n0.130974 0.340122 0.060549 O\n0.630972 0.659878 0.939451 O\n0.131121 0.840205 0.439479 O\n0.617124 0.167851 0.949695 O\n0.116986 0.331899 0.449538 O\n0.616976 0.668101 0.550462 O\n0.117127 0.832152 0.050305 O\n",
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"elements": [
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"O"
],
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"volume": 366.8550815782382,
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"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
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"energy": -222.35737191,
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"spacegroup": 33
},
{
"id": "mp-1027891",
"created_at": "2022-09-04T14:46:20.346050Z",
"structure_string": "K1 Mg14 Fe1\n1.0\n6.458105 -0.014582 0.000000\n-3.241681 5.614756 0.000000\n0.000000 0.000000 10.340132\nK Mg Fe\n1 14 1\ndirect\n0.165061 0.832530 0.125000 K\n0.165226 0.332612 0.625000 Mg\n0.168658 0.834328 0.625000 Mg\n0.661965 0.337500 0.125000 Mg\n0.665683 0.330125 0.625000 Mg\n0.661965 0.824464 0.125000 Mg\n0.665683 0.835557 0.625000 Mg\n0.333303 0.179771 0.378891 Mg\n0.333303 0.179771 0.871109 Mg\n0.333303 0.653532 0.378891 Mg\n0.333303 0.653532 0.871109 Mg\n0.841661 0.170831 0.363140 Mg\n0.841661 0.170831 0.886860 Mg\n0.823397 0.661699 0.388848 Mg\n0.823397 0.661699 0.861152 Mg\n0.182430 0.341215 0.125000 Fe\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Mg",
"Fe"
],
"chemical_system": "Fe-K-Mg",
"density": 1.929992887302178,
"density_atomic": 0.04272916783434362,
"volume": 374.4514768466888,
"volume_molar": 14.093746883504007,
"formula_full": "K1 Mg14 Fe1",
"formula_reduced": "KMg14Fe",
"formula_anonymous": "ABC14",
"energy": -28.91585683,
"energy_per_atom": -1.807241051875,
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"updated_at": "2021-11-28T01:37:28.493000Z",
"spacegroup": 38
},
{
"id": "mp-755877",
"created_at": "2022-09-04T14:46:20.348010Z",
"structure_string": "Ba1 Nd1 O3\n1.0\n4.556776 0.000000 0.000000\n0.000000 4.556776 0.000000\n0.000000 0.000000 4.556776\nBa Nd O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Nd\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"Nd",
"O"
],
"chemical_system": "Ba-Nd-O",
"density": 5.783890188613706,
"density_atomic": 0.05284415571126569,
"volume": 94.61784245961687,
"volume_molar": 11.396039313986348,
"formula_full": "Ba1 Nd1 O3",
"formula_reduced": "BaNdO3",
"formula_anonymous": "ABC3",
"energy": -36.19063729,
"energy_per_atom": -7.238127457999999,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:34.685000Z",
"spacegroup": 221
},
{
"id": "mp-1199895",
"created_at": "2022-09-04T14:46:20.353239Z",
"structure_string": "Ho6 Si24 Ru8\n1.0\n4.063643 -9.247501 0.000000\n4.063643 9.247501 0.000000\n0.000000 0.000000 8.129677\nHo Si Ru\n6 24 8\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.503787 0.003787 0.750000 Ho\n0.996213 0.496213 0.250000 Ho\n0.496213 0.996213 0.250000 Ho\n0.003787 0.503787 0.750000 Ho\n0.795160 0.204840 0.500000 Si\n0.295160 0.704840 0.000000 Si\n0.204840 0.795160 0.500000 Si\n0.704840 0.295160 0.000000 Si\n0.333328 0.333328 0.833386 Si\n0.666672 0.666672 0.166614 Si\n0.166672 0.166672 0.333386 Si\n0.833328 0.833328 0.666614 Si\n0.123296 0.889090 0.728741 Si\n0.110910 0.876704 0.271259 Si\n0.610910 0.376704 0.228741 Si\n0.623296 0.389090 0.771259 Si\n0.876704 0.110910 0.271259 Si\n0.889090 0.123296 0.728741 Si\n0.389090 0.623296 0.771259 Si\n0.376704 0.610910 0.228741 Si\n0.346540 0.112388 0.507129 Si\n0.887612 0.653460 0.492871 Si\n0.387612 0.153460 0.007129 Si\n0.846540 0.612388 0.992871 Si\n0.653460 0.887612 0.492871 Si\n0.112388 0.346540 0.507129 Si\n0.612388 0.846540 0.992871 Si\n0.153460 0.387612 0.007129 Si\n0.669514 0.330486 0.500000 Ru\n0.169514 0.830486 0.000000 Ru\n0.330486 0.669514 0.500000 Ru\n0.830486 0.169514 0.000000 Ru\n0.127307 0.127307 0.627253 Ru\n0.872693 0.872693 0.372747 Ru\n0.372693 0.372693 0.127253 Ru\n0.627307 0.627307 0.872747 Ru\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ho",
"Si",
"Ru"
],
"chemical_system": "Ho-Ru-Si",
"density": 6.71874890227917,
"density_atomic": 0.062192838097220204,
"volume": 611.0028286632969,
"volume_molar": 9.683013260443516,
"formula_full": "Ho6 Si24 Ru8",
"formula_reduced": "Ho3(Si3Ru)4",
"formula_anonymous": "A3B4C12",
"energy": -254.64586217,
"energy_per_atom": -6.701206899210526,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -256.34986217,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.683000Z",
"spacegroup": 64
},
{
"id": "mp-556819",
"created_at": "2022-09-04T14:46:20.370712Z",
"structure_string": "Tl8 Cd8 S12 O48\n1.0\n10.522945 0.000000 0.000000\n0.000000 10.544906 0.000000\n0.000000 0.000000 10.632130\nTl Cd S O\n8 8 12 48\ndirect\n0.290019 0.191697 0.802535 Tl\n0.577638 0.062103 0.433533 Tl\n0.209981 0.808303 0.302535 Tl\n0.790019 0.308303 0.197465 Tl\n0.422362 0.562103 0.066467 Tl\n0.077638 0.437897 0.566467 Tl\n0.709981 0.691697 0.697465 Tl\n0.922362 0.937897 0.933533 Tl\n0.350967 0.828907 0.657306 Cd\n0.065330 0.582591 0.908719 Cd\n0.934670 0.082591 0.591281 Cd\n0.850967 0.671093 0.342694 Cd\n0.434670 0.417409 0.408719 Cd\n0.565330 0.917409 0.091281 Cd\n0.649033 0.328907 0.842694 Cd\n0.149033 0.171093 0.157306 Cd\n0.244076 0.118192 0.463740 S\n0.369224 0.511304 0.740206 S\n0.965793 0.274357 0.877239 S\n0.034207 0.774357 0.622761 S\n0.869224 0.988696 0.259794 S\n0.744076 0.381808 0.536260 S\n0.130776 0.488696 0.240206 S\n0.534207 0.725643 0.377239 S\n0.630776 0.011304 0.759794 S\n0.255924 0.881808 0.963740 S\n0.465793 0.225643 0.122761 S\n0.755924 0.618192 0.036260 S\n0.808935 0.487620 0.469852 O\n0.164471 0.776429 0.946059 O\n0.335529 0.223571 0.446059 O\n0.698747 0.430480 0.661174 O\n0.450333 0.423199 0.815733 O\n0.333758 0.253650 0.076930 O\n0.666242 0.753650 0.423070 O\n0.497127 0.819985 0.279188 O\n0.078798 0.357489 0.252891 O\n0.421202 0.642511 0.752891 O\n0.002873 0.180015 0.779188 O\n0.136695 0.530200 0.106614 O\n0.737565 0.996221 0.207408 O\n0.191065 0.987620 0.030148 O\n0.470043 0.094591 0.176607 O\n0.166242 0.746350 0.576930 O\n0.833758 0.246350 0.923070 O\n0.529957 0.594591 0.323393 O\n0.633025 0.334858 0.461486 O\n0.578798 0.142511 0.747109 O\n0.549667 0.923199 0.684267 O\n0.049667 0.576801 0.315733 O\n0.943215 0.765263 0.517013 O\n0.691065 0.512380 0.969852 O\n0.502873 0.319985 0.220812 O\n0.363305 0.469800 0.606614 O\n0.950333 0.076801 0.184267 O\n0.863305 0.030200 0.393386 O\n0.801253 0.569520 0.161174 O\n0.997127 0.680015 0.720812 O\n0.664471 0.723571 0.053941 O\n0.301253 0.930480 0.838826 O\n0.970043 0.405409 0.823393 O\n0.262435 0.496221 0.292592 O\n0.133025 0.165142 0.538514 O\n0.198747 0.069520 0.338826 O\n0.443215 0.734737 0.482987 O\n0.921202 0.857489 0.247109 O\n0.237565 0.503779 0.792592 O\n0.866975 0.665142 0.961486 O\n0.366975 0.834858 0.038514 O\n0.056785 0.265263 0.982987 O\n0.762435 0.003779 0.707408 O\n0.308935 0.012380 0.530148 O\n0.636695 0.969800 0.893386 O\n0.835529 0.276429 0.553941 O\n0.029957 0.905409 0.676607 O\n0.556785 0.234737 0.017013 O\n",
"nsites": 76,
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"elements": [
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"S",
"O"
],
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"density": 5.189605943443681,
"density_atomic": 0.06441889945672968,
"volume": 1179.7779943609462,
"volume_molar": 9.348406773147506,
"formula_full": "Tl8 Cd8 S12 O48",
"formula_reduced": "Tl2Cd2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -448.86614687,
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"updated_at": "2021-11-28T01:37:27.225000Z",
"spacegroup": 19
},
{
"id": "mp-605786",
"created_at": "2022-09-04T14:46:20.372759Z",
"structure_string": "Eu4 Br2 O4\n1.0\n2.000273 6.473901 0.000000\n-2.000273 6.473901 0.000000\n0.000000 5.229761 8.214483\nEu Br O\n4 2 4\ndirect\n0.340870 0.340870 0.552314 Eu\n0.043448 0.043448 0.196826 Eu\n0.956552 0.956552 0.803174 Eu\n0.659130 0.659130 0.447686 Eu\n0.668234 0.668234 0.875641 Br\n0.331766 0.331766 0.124359 Br\n0.147045 0.147045 0.575422 O\n0.852955 0.852955 0.424578 O\n0.550718 0.550718 0.312292 O\n0.449282 0.449282 0.687708 O\n",
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"elements": [
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"O"
],
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"density": 6.491277708611417,
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"volume": 212.74803497607263,
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"formula_full": "Eu4 Br2 O4",
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"energy": -95.01947551,
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"updated_at": "2021-11-28T01:37:26.007000Z",
"spacegroup": 12
},
{
"id": "mp-764969",
"created_at": "2022-09-04T14:46:20.375870Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.077848 0.000000 0.000000\n0.000000 10.437499 0.000000\n0.000000 0.001430 14.275628\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.249294 0.996170 0.332815 Li\n0.749253 0.996938 0.000253 Li\n0.250747 0.996938 0.000253 Li\n0.750671 0.999928 0.666536 Li\n0.249329 0.999928 0.666536 Li\n0.750706 0.996170 0.332815 Li\n0.749129 0.501077 0.499616 Li\n0.250871 0.501077 0.499616 Li\n0.751205 0.502535 0.833119 Li\n0.248795 0.502535 0.833119 Li\n0.751489 0.504363 0.167376 Li\n0.248511 0.504363 0.167376 Li\n0.000000 0.218010 0.839686 Mn\n0.000000 0.218451 0.173553 Mn\n0.500000 0.281319 0.339894 Mn\n0.500000 0.281657 0.006503 Mn\n0.000000 0.218476 0.507966 Fe\n0.500000 0.279758 0.672186 Fe\n0.000000 0.724213 0.995717 Fe\n0.000000 0.720007 0.660673 Fe\n0.000000 0.722937 0.327635 Co\n0.500000 0.777024 0.160622 Co\n0.500000 0.779882 0.494460 Co\n0.500000 0.777091 0.825606 Co\n0.500000 0.089366 0.194155 P\n0.500000 0.090574 0.860195 P\n0.500000 0.092179 0.526859 P\n0.000000 0.406658 0.692776 P\n0.000000 0.408579 0.362547 P\n0.000000 0.410647 0.027582 P\n0.500000 0.597195 0.638474 P\n0.500000 0.598739 0.971669 P\n0.500000 0.598230 0.306353 P\n0.000000 0.901715 0.139142 P\n0.000000 0.901671 0.805894 P\n0.000000 0.903575 0.473304 P\n0.000000 0.039173 0.763959 O\n0.000000 0.042145 0.432548 O\n0.000000 0.039422 0.098238 O\n0.500000 0.096228 0.419443 O\n0.500000 0.094577 0.086608 O\n0.500000 0.097120 0.752636 O\n0.702120 0.160674 0.905847 O\n0.297880 0.160674 0.905847 O\n0.701886 0.164231 0.572179 O\n0.298114 0.164231 0.572179 O\n0.702356 0.159696 0.239517 O\n0.297644 0.159696 0.239517 O\n0.202486 0.338293 0.408142 O\n0.797514 0.338293 0.408142 O\n0.203043 0.336487 0.737744 O\n0.796957 0.336487 0.737744 O\n0.201947 0.340155 0.072852 O\n0.798053 0.340155 0.072852 O\n0.000000 0.401902 0.585123 O\n0.000000 0.405117 0.920199 O\n0.000000 0.402659 0.254892 O\n0.500000 0.458843 0.598992 O\n0.500000 0.460516 0.930964 O\n0.500000 0.460266 0.264796 O\n0.000000 0.545695 0.733061 O\n0.000000 0.549578 0.067844 O\n0.000000 0.547825 0.401364 O\n0.500000 0.601376 0.746459 O\n0.500000 0.601433 0.079684 O\n0.500000 0.601551 0.414063 O\n0.703867 0.668476 0.926936 O\n0.703047 0.667605 0.592780 O\n0.704356 0.668633 0.261827 O\n0.295644 0.668633 0.261827 O\n0.296133 0.668476 0.926936 O\n0.296953 0.667605 0.592780 O\n0.203624 0.831278 0.094264 O\n0.796376 0.831278 0.094264 O\n0.203347 0.830883 0.761347 O\n0.203777 0.833221 0.428051 O\n0.796653 0.830883 0.761347 O\n0.796223 0.833221 0.428051 O\n0.000000 0.899042 0.247313 O\n0.000000 0.900353 0.581268 O\n0.000000 0.899816 0.913833 O\n0.500000 0.950501 0.233782 O\n0.500000 0.951669 0.899439 O\n0.500000 0.953947 0.567632 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
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"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.487188908250611,
"density_atomic": 0.09275509660826659,
"volume": 905.610614096581,
"volume_molar": 6.492517371237681,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
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"energy": -632.3769199000001,
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"updated_at": "2021-11-28T01:37:18.830000Z",
"spacegroup": 6
},
{
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{
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}