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{
"id": "mp-1094851",
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{
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{
"id": "mp-8194",
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"structure_string": "Ba8 Ge4 P8\n1.0\n9.647937 0.000000 0.000000\n0.000000 7.586266 0.000000\n0.000000 2.405884 8.328896\nBa Ge P\n8 4 8\ndirect\n0.664151 0.400133 0.476678 Ba\n0.164151 0.099867 0.523322 Ba\n0.335849 0.599867 0.523322 Ba\n0.835849 0.900133 0.476678 Ba\n0.860550 0.760044 0.991878 Ba\n0.360550 0.739956 0.008122 Ba\n0.139450 0.239956 0.008122 Ba\n0.639450 0.260044 0.991878 Ba\n0.532964 0.975338 0.643689 Ge\n0.032964 0.524662 0.356311 Ge\n0.467036 0.024662 0.356311 Ge\n0.967036 0.475338 0.643689 Ge\n0.903326 0.172802 0.755587 P\n0.403326 0.327198 0.244413 P\n0.096674 0.827198 0.244413 P\n0.596674 0.672802 0.755587 P\n0.401668 0.157454 0.763547 P\n0.901668 0.342546 0.236453 P\n0.598332 0.842546 0.236453 P\n0.098332 0.657454 0.763547 P\n",
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"elements": [
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"formula_full": "Ba8 Ge4 P8",
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"spacegroup": 14
},
{
"id": "mp-1026451",
"created_at": "2022-09-04T14:40:37.862312Z",
"structure_string": "Mg14 B1 W1\n1.0\n6.179933 -0.000000 -0.000000\n-3.089967 5.351979 -0.000000\n-0.000000 0.000000 9.749925\nMg B W\n14 1 1\ndirect\n0.170139 0.835069 0.125000 Mg\n0.165658 0.832828 0.625000 Mg\n0.664931 0.329861 0.125000 Mg\n0.667172 0.334342 0.625000 Mg\n0.664931 0.835069 0.125000 Mg\n0.667172 0.832828 0.625000 Mg\n0.322796 0.177204 0.377348 Mg\n0.322796 0.177204 0.872652 Mg\n0.322796 0.645592 0.377348 Mg\n0.322796 0.645592 0.872652 Mg\n0.854408 0.177204 0.377348 Mg\n0.854408 0.177204 0.872652 Mg\n0.833333 0.666667 0.371898 Mg\n0.833333 0.666667 0.878102 Mg\n0.166667 0.333333 0.625000 B\n0.166667 0.333333 0.125000 W\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.754477967855462,
"density_atomic": 0.04961586192645795,
"volume": 322.4775178493454,
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"formula_full": "Mg14 B1 W1",
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"formula_anonymous": "ABC14",
"energy": -37.24519613,
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"updated_at": "2021-11-28T01:35:07.590000Z",
"spacegroup": 187
},
{
"id": "mp-1209520",
"created_at": "2022-09-04T14:40:37.901181Z",
"structure_string": "Rb3 Cr1 F6\n1.0\n-4.232923 -7.280889 1.137759\n-2.684223 6.473708 -0.515470\n0.799411 1.385163 -6.858845\nRb Cr F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Cr\n0.046461 0.251097 0.797445 F\n0.953539 0.748903 0.202555 F\n0.794821 0.745044 0.795007 F\n0.205179 0.254956 0.204993 F\n0.787018 0.997320 0.055146 F\n0.212982 0.002680 0.944854 F\n",
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"elements": [
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"F"
],
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"density_atomic": 0.03206602987544467,
"volume": 311.8565048072178,
"volume_molar": 18.780437688706822,
"formula_full": "Rb3 Cr1 F6",
"formula_reduced": "Rb3CrF6",
"formula_anonymous": "AB3C6",
"energy": -54.27552730000001,
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"spacegroup": 12
},
{
"id": "mp-19140",
"created_at": "2022-09-04T14:40:37.969836Z",
"structure_string": "K12 Mn4 O16\n1.0\n5.667043 0.000000 3.360907\n-7.280675 -5.853072 5.818180\n0.921403 -9.513630 -1.553638\nK Mn O\n12 4 16\ndirect\n0.875000 0.750000 0.375000 K\n0.375000 0.750000 0.875000 K\n0.625000 0.250000 0.125000 K\n0.125000 0.250000 0.625000 K\n0.687500 0.375000 0.437500 K\n0.187500 0.375000 0.937500 K\n0.437500 0.875000 0.187500 K\n0.937500 0.875000 0.687500 K\n0.312500 0.625000 0.562500 K\n0.812500 0.625000 0.062500 K\n0.062500 0.125000 0.312500 K\n0.562500 0.125000 0.812500 K\n0.250000 0.500000 0.250000 Mn\n0.500000 0.000000 0.500000 Mn\n0.750000 0.500000 0.750000 Mn\n0.000000 0.000000 0.000000 Mn\n0.171129 0.645797 0.183074 O\n0.671129 0.645797 0.683074 O\n0.921129 0.145797 0.933074 O\n0.421129 0.145797 0.433074 O\n0.275332 0.854203 0.566926 O\n0.775332 0.854203 0.066926 O\n0.025332 0.354203 0.316926 O\n0.525332 0.354203 0.816926 O\n0.654756 0.005972 0.642811 O\n0.154756 0.005972 0.142811 O\n0.404756 0.505972 0.392811 O\n0.904756 0.505972 0.892811 O\n0.898783 0.494028 0.607189 O\n0.398783 0.494028 0.107189 O\n0.648783 0.994028 0.357189 O\n0.148783 0.994028 0.857189 O\n",
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{
"id": "mp-758868",
"created_at": "2022-09-04T14:40:37.750394Z",
"structure_string": "Mg6 B6 P6 H36 O48\n1.0\n6.389944 -7.501179 0.000000\n6.389944 7.501179 0.000000\n-2.415717 0.000000 9.553187\nMg B P H O\n6 6 6 36 48\ndirect\n0.750000 0.249742 0.250258 Mg\n0.749742 0.250000 0.750258 Mg\n0.750258 0.749742 0.250000 Mg\n0.249742 0.250258 0.750000 Mg\n0.250258 0.750000 0.249742 Mg\n0.250000 0.750258 0.749742 Mg\n0.940707 0.559293 0.750000 B\n0.250000 0.059293 0.440707 B\n0.440707 0.250000 0.059293 B\n0.750000 0.940707 0.559293 B\n0.559293 0.750000 0.940707 B\n0.059293 0.440707 0.250000 B\n0.439865 0.060135 0.250000 P\n0.750000 0.560135 0.939865 P\n0.939865 0.750000 0.560135 P\n0.250000 0.439865 0.060135 P\n0.060135 0.250000 0.439865 P\n0.560135 0.939865 0.750000 P\n0.832290 0.021647 0.130123 H\n0.869877 0.167710 0.978353 H\n0.834200 0.130927 0.526977 H\n0.979669 0.294999 0.961441 H\n0.705001 0.038559 0.020331 H\n0.973023 0.369073 0.665800 H\n0.869073 0.473023 0.165800 H\n0.538559 0.205001 0.520331 H\n0.794999 0.479669 0.461441 H\n0.630927 0.334200 0.026977 H\n0.667710 0.369877 0.478353 H\n0.473023 0.165800 0.869073 H\n0.334200 0.026977 0.630927 H\n0.521647 0.332290 0.630123 H\n0.630123 0.521647 0.332290 H\n0.978353 0.869877 0.167710 H\n0.479669 0.461441 0.794999 H\n0.038559 0.020331 0.705001 H\n0.520331 0.538559 0.205001 H\n0.961441 0.979669 0.294999 H\n0.021647 0.130123 0.832290 H\n0.369877 0.478353 0.667710 H\n0.478353 0.667710 0.369877 H\n0.665800 0.973023 0.369073 H\n0.526977 0.834200 0.130927 H\n0.332290 0.630123 0.521647 H\n0.369073 0.665800 0.973023 H\n0.205001 0.520331 0.538559 H\n0.461441 0.794999 0.479669 H\n0.130927 0.526977 0.834200 H\n0.026977 0.630927 0.334200 H\n0.294999 0.961441 0.979669 H\n0.020331 0.705001 0.038559 H\n0.165800 0.869073 0.473023 H\n0.130123 0.832290 0.021647 H\n0.167710 0.978353 0.869877 H\n0.901564 0.201353 0.394066 O\n0.789554 0.093496 0.600642 O\n0.786890 0.094230 0.088560 O\n0.911440 0.213110 0.905770 O\n0.605934 0.098436 0.798647 O\n0.906504 0.399358 0.210446 O\n0.899358 0.406504 0.710446 O\n0.598436 0.105934 0.298647 O\n0.713110 0.411440 0.405770 O\n0.594230 0.286890 0.588560 O\n0.593496 0.289554 0.100642 O\n0.701353 0.401564 0.894066 O\n0.886138 0.622347 0.627718 O\n0.877653 0.613862 0.872282 O\n0.372282 0.113862 0.377653 O\n0.386138 0.127718 0.122347 O\n0.894066 0.701353 0.401564 O\n0.798647 0.605934 0.098436 O\n0.399358 0.210446 0.906504 O\n0.289554 0.100642 0.593496 O\n0.377653 0.372282 0.113862 O\n0.127718 0.122347 0.386138 O\n0.588560 0.594230 0.286890 O\n0.905770 0.911440 0.213110 O\n0.411440 0.405770 0.713110 O\n0.094230 0.088560 0.786890 O\n0.872282 0.877653 0.613862 O\n0.622347 0.627718 0.886138 O\n0.600642 0.789554 0.093496 O\n0.710446 0.899358 0.406504 O\n0.201353 0.394066 0.901564 O\n0.105934 0.298647 0.598436 O\n0.627718 0.886138 0.622347 O\n0.613862 0.872282 0.877653 O\n0.122347 0.386138 0.127718 O\n0.113862 0.377653 0.372282 O\n0.298647 0.598436 0.105934 O\n0.406504 0.710446 0.899358 O\n0.405770 0.713110 0.411440 O\n0.286890 0.588560 0.594230 O\n0.401564 0.894066 0.701353 O\n0.100642 0.593496 0.289554 O\n0.093496 0.600642 0.789554 O\n0.394066 0.901564 0.201353 O\n0.088560 0.786890 0.094230 O\n0.213110 0.905770 0.911440 O\n0.210446 0.906504 0.399358 O\n0.098436 0.798647 0.605934 O\n",
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"formula_full": "Mg6 B6 P6 H36 O48",
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"spacegroup": 167
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{
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"created_at": "2022-09-04T14:40:37.769450Z",
"structure_string": "Ca1 La2 Ti1 O6\n1.0\n4.924636 -2.940878 0.000000\n4.924636 2.940878 0.000000\n3.168413 0.000000 4.781419\nCa La Ti O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.759230 0.759230 0.759230 La\n0.240770 0.240770 0.240770 La\n0.000000 0.000000 0.000000 Ti\n0.786334 0.331694 0.129620 O\n0.129620 0.786334 0.331694 O\n0.331694 0.129620 0.786334 O\n0.213666 0.668306 0.870380 O\n0.668306 0.870380 0.213666 O\n0.870380 0.213666 0.668306 O\n",
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{
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"elements": [
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],
"chemical_system": "Ca-I-La-Os",
"density": 5.062896487834484,
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"volume_molar": 25.93501025947028,
"formula_full": "Ca3 La32 Os5 I60",
"formula_reduced": "Ca3La32(OsI12)5",
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"updated_at": "2021-11-28T01:35:06.883000Z",
"spacegroup": 2
},
{
"id": "mp-1232356",
"created_at": "2022-09-04T14:40:37.928092Z",
"structure_string": "H12 Pb4 C4 I12 N8\n1.0\n-8.146023 0.000000 0.000000\n0.000000 0.000000 -9.448576\n0.000000 -12.970714 0.000000\nH Pb C I N\n12 4 4 12 8\ndirect\n0.857063 0.055493 0.750000 H\n0.024058 0.125504 0.682902 H\n0.024058 0.125504 0.817098 H\n0.524058 0.374496 0.817098 H\n0.524058 0.374496 0.682902 H\n0.357063 0.444507 0.750000 H\n0.642937 0.555493 0.250000 H\n0.475942 0.625504 0.182902 H\n0.475942 0.625504 0.317098 H\n0.975942 0.874496 0.317098 H\n0.975942 0.874496 0.182902 H\n0.142937 0.944507 0.250000 H\n0.000000 0.500000 0.000000 Pb\n0.000000 0.500000 0.500000 Pb\n0.500000 0.000000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n0.928678 0.061271 0.250000 C\n0.428678 0.438729 0.250000 C\n0.571322 0.561271 0.750000 C\n0.071322 0.938729 0.750000 C\n0.565051 0.047714 0.750000 I\n0.156167 0.177578 0.989426 I\n0.156167 0.177578 0.510574 I\n0.656167 0.322422 0.989426 I\n0.656167 0.322422 0.510574 I\n0.065051 0.452286 0.750000 I\n0.934949 0.547714 0.250000 I\n0.343833 0.677578 0.489426 I\n0.343833 0.677578 0.010574 I\n0.843833 0.822422 0.010574 I\n0.843833 0.822422 0.489426 I\n0.434949 0.952286 0.250000 I\n0.989393 0.067507 0.750000 N\n0.852439 0.165047 0.250000 N\n0.352439 0.334953 0.250000 N\n0.489393 0.432493 0.750000 N\n0.510607 0.567507 0.250000 N\n0.647561 0.665047 0.750000 N\n0.147561 0.834953 0.750000 N\n0.010607 0.932493 0.250000 N\n",
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{
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],
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{
"id": "mp-1096646",
"created_at": "2022-09-04T14:40:37.945569Z",
"structure_string": "Li2 Y1 Ga1\n1.0\n-5.803646 5.999582 8.494345\n5.803646 -5.999582 8.494345\n5.803646 5.999582 -8.494345\nLi Y Ga\n2 1 1\ndirect\n0.000000 0.233642 0.233642 Li\n0.000000 0.766358 0.766358 Li\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ga\n",
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]
}