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{
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"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n7.347233 -0.008626 -2.064302\n-0.746717 7.736186 -1.357712\n0.626638 0.127835 10.131666\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.704358 0.098449 0.720722 K\n0.295642 0.901551 0.279278 K\n0.000000 0.000000 0.000000 Mg\n0.656281 0.292692 0.338067 Fe\n0.343719 0.707308 0.661933 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.667713 0.691254 0.496923 P\n0.332287 0.308746 0.503077 P\n0.274629 0.076891 0.868867 P\n0.725371 0.923109 0.131133 P\n0.078270 0.593782 0.847819 P\n0.921730 0.406218 0.152181 P\n0.702651 0.502527 0.483482 O\n0.297349 0.497473 0.516518 O\n0.825190 0.811668 0.493711 O\n0.174810 0.188332 0.506289 O\n0.634488 0.056249 0.212267 O\n0.365512 0.943751 0.787733 O\n0.374515 0.250923 0.908174 O\n0.625485 0.749077 0.091826 O\n0.932633 0.935192 0.169342 O\n0.067367 0.064808 0.830658 O\n0.887008 0.351035 0.278394 O\n0.112992 0.648965 0.721606 O\n0.782924 0.426890 0.031105 O\n0.217076 0.573110 0.968895 O\n0.420674 0.236542 0.385584 O\n0.579326 0.763458 0.614416 O\n0.794020 0.164977 0.480489 F\n0.205980 0.835023 0.519511 F\n0.529030 0.398267 0.188919 F\n0.470970 0.601733 0.811081 F\n0.721149 0.997728 0.978562 F\n0.278851 0.002272 0.021438 F\n0.932017 0.438098 0.801443 F\n0.067983 0.561902 0.198557 F\n0.478861 0.297560 0.638858 F\n0.521139 0.702440 0.361142 F\n0.049563 0.264374 0.094294 F\n0.950437 0.735626 0.905706 F\n",
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{
"id": "mp-27853",
"created_at": "2022-09-04T14:40:52.460107Z",
"structure_string": "Hg6 Te4 Br4\n1.0\n-4.959805 4.959805 4.959805\n4.959805 -4.959805 4.959805\n4.959805 4.959805 -4.959805\nHg Te Br\n6 4 4\ndirect\n0.936108 0.186108 0.750000 Hg\n0.250000 0.563893 0.313892 Hg\n0.313893 0.250000 0.563892 Hg\n0.750000 0.936108 0.186107 Hg\n0.186107 0.750000 0.936107 Hg\n0.563893 0.313893 0.250000 Hg\n0.500000 0.000000 0.955581 Te\n0.000000 0.955581 0.500000 Te\n0.544419 0.544419 0.544419 Te\n0.955581 0.500000 0.000000 Te\n0.500000 0.000000 0.490298 Br\n0.000000 0.490298 0.500000 Br\n0.490298 0.500000 0.000000 Br\n0.009702 0.009702 0.009702 Br\n",
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"elements": [
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"volume": 488.0381785192184,
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"formula_full": "Hg6 Te4 Br4",
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"spacegroup": 199
},
{
"id": "mp-4374",
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"structure_string": "U2 As2 S2\n1.0\n3.857238 0.000000 0.000000\n0.000000 3.857238 0.000000\n0.000000 0.000000 8.123863\nU As S\n2 2 2\ndirect\n0.000000 0.500000 0.708046 U\n0.500000 0.000000 0.291954 U\n0.500000 0.500000 0.000000 As\n0.000000 0.000000 0.000000 As\n0.000000 0.500000 0.363789 S\n0.500000 0.000000 0.636211 S\n",
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{
"id": "mp-1220013",
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"structure_string": "Ni4 As3 S5\n1.0\n3.992661 -4.040685 0.000000\n3.992661 4.040685 0.000000\n-0.096626 0.000000 5.679713\nNi As S\n4 3 5\ndirect\n0.993503 0.993503 0.993503 Ni\n0.496201 0.000981 0.508974 Ni\n0.000981 0.508974 0.496201 Ni\n0.508974 0.496201 0.000981 Ni\n0.118374 0.379900 0.882624 As\n0.379900 0.882624 0.118374 As\n0.882624 0.118374 0.379900 As\n0.394962 0.394962 0.394962 S\n0.884244 0.616787 0.114498 S\n0.616787 0.114498 0.884244 S\n0.114498 0.884244 0.616787 S\n0.608952 0.608952 0.608952 S\n",
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"formula_full": "Ni4 As3 S5",
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"formula_anonymous": "A3B4C5",
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"updated_at": "2021-11-28T01:34:59.856000Z",
"spacegroup": 146
},
{
"id": "mp-1521404",
"created_at": "2022-09-04T14:40:52.466771Z",
"structure_string": "Sr1 V1 Sn1 W1 O6\n1.0\n0.000000 -4.042786 -4.042786\n4.042786 -0.000000 -4.042786\n4.042786 -4.042786 -0.000000\nSr V Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 W\n0.742112 0.257888 0.257888 O\n0.257888 0.742112 0.742112 O\n0.742112 0.257888 0.742112 O\n0.257888 0.742112 0.257888 O\n0.742112 0.742112 0.257888 O\n0.257888 0.257888 0.742112 O\n",
"nsites": 10,
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"elements": [
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"density": 6.7489837543163,
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"volume": 132.15154805478383,
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"formula_full": "Sr1 V1 Sn1 W1 O6",
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"spacegroup": 216
},
{
"id": "mp-571283",
"created_at": "2022-09-04T14:40:52.469457Z",
"structure_string": "Gd1 Rh5\n1.0\n2.632452 -4.559540 0.000000\n2.632452 4.559540 0.000000\n0.000000 0.000000 4.333087\nGd Rh\n1 5\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.666667 0.333333 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n0.333333 0.666667 0.000000 Rh\n",
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"spacegroup": 191
},
{
"id": "mp-772977",
"created_at": "2022-09-04T14:40:52.477376Z",
"structure_string": "Ba10 Li1 W7 O30\n1.0\n2.948910 -5.107662 0.000000\n2.948910 5.107662 0.000000\n0.000000 0.000000 24.942106\nBa Li W O\n10 1 7 30\ndirect\n0.000000 0.000000 0.460696 Ba\n0.000000 0.000000 0.031041 Ba\n0.000000 0.000000 0.759505 Ba\n0.333333 0.666667 0.148021 Ba\n0.333333 0.666667 0.351720 Ba\n0.333333 0.666667 0.649458 Ba\n0.333333 0.666667 0.858904 Ba\n0.666667 0.333333 0.251038 Ba\n0.666667 0.333333 0.550977 Ba\n0.666667 0.333333 0.942442 Ba\n0.666667 0.333333 0.818814 Li\n0.000000 0.000000 0.196282 W\n0.000000 0.000000 0.897246 W\n0.666667 0.333333 0.100345 W\n0.666667 0.333333 0.400329 W\n0.666667 0.333333 0.700897 W\n0.000000 0.000000 0.305114 W\n0.000000 0.000000 0.599929 W\n0.831829 0.663658 0.647722 O\n0.842268 0.684536 0.850571 O\n0.350384 0.175192 0.347199 O\n0.339039 0.169520 0.156317 O\n0.511136 0.022272 0.738410 O\n0.689838 0.844919 0.247759 O\n0.511016 0.022033 0.064478 O\n0.510703 0.021406 0.437546 O\n0.695992 0.847996 0.558199 O\n0.695480 0.847740 0.942987 O\n0.824808 0.175192 0.347199 O\n0.152260 0.847740 0.942987 O\n0.511016 0.488984 0.064478 O\n0.510703 0.489297 0.437546 O\n0.152004 0.847996 0.558199 O\n0.830480 0.169520 0.156317 O\n0.831829 0.168171 0.647722 O\n0.842268 0.157732 0.850571 O\n0.511136 0.488864 0.738410 O\n0.155081 0.844919 0.247759 O\n0.977967 0.488984 0.064478 O\n0.978594 0.489297 0.437546 O\n0.152004 0.304008 0.558199 O\n0.152260 0.304520 0.942987 O\n0.977728 0.488864 0.738410 O\n0.155081 0.310162 0.247759 O\n0.336342 0.168171 0.647722 O\n0.315464 0.157732 0.850571 O\n0.830480 0.660961 0.156317 O\n0.824808 0.649616 0.347199 O\n",
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{
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"structure_string": "Mg2 Si2 Sb4\n1.0\n-3.222201 3.222201 5.971606\n3.222201 -3.222201 5.971606\n3.222201 3.222201 -5.971606\nMg Si Sb\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.500000 0.500000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.875000 0.404921 0.029921 Sb\n0.375000 0.845079 0.970079 Sb\n0.154921 0.125000 0.529921 Sb\n0.595079 0.625000 0.470079 Sb\n",
"nsites": 8,
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"formula_full": "Mg2 Si2 Sb4",
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{
"id": "mp-759965",
"created_at": "2022-09-04T14:40:52.488929Z",
"structure_string": "Li12 V4 O4 F24\n1.0\n5.203710 0.000000 0.000000\n0.000000 5.216010 0.000000\n0.000000 0.000000 16.127375\nLi V O F\n12 4 4 24\ndirect\n0.200783 0.491518 0.999594 Li\n0.233016 0.991369 0.876408 Li\n0.235067 0.468595 0.255346 Li\n0.264933 0.531405 0.755346 Li\n0.266984 0.008631 0.376408 Li\n0.299217 0.508482 0.499594 Li\n0.700783 0.008482 0.000406 Li\n0.733016 0.508631 0.123592 Li\n0.735067 0.031405 0.744654 Li\n0.764933 0.968595 0.244654 Li\n0.766984 0.491369 0.623592 Li\n0.799217 0.991518 0.500406 Li\n0.245457 0.004165 0.624433 V\n0.254543 0.995835 0.124433 V\n0.745457 0.495835 0.375567 V\n0.754543 0.504165 0.875567 V\n0.013717 0.339792 0.390898 O\n0.486283 0.660208 0.890898 O\n0.513717 0.160208 0.609102 O\n0.986283 0.839792 0.109102 O\n0.042974 0.261697 0.556695 F\n0.096205 0.331449 0.862346 F\n0.080755 0.241638 0.699478 F\n0.124551 0.342532 0.123276 F\n0.136223 0.086454 0.241097 F\n0.213332 0.878521 0.508954 F\n0.286668 0.121479 0.008954 F\n0.363777 0.913546 0.741097 F\n0.375449 0.657468 0.623276 F\n0.419245 0.758362 0.199478 F\n0.403795 0.668551 0.362346 F\n0.457026 0.738303 0.056695 F\n0.542974 0.238303 0.443305 F\n0.596205 0.168551 0.137654 F\n0.580755 0.258362 0.300522 F\n0.624551 0.157468 0.876724 F\n0.636223 0.413546 0.758903 F\n0.713332 0.621479 0.491046 F\n0.786668 0.378521 0.991046 F\n0.863777 0.586454 0.258903 F\n0.875449 0.842532 0.376724 F\n0.919245 0.741638 0.800522 F\n0.903795 0.831449 0.637654 F\n0.957026 0.761697 0.943305 F\n",
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{
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"created_at": "2022-09-04T14:40:52.500760Z",
"structure_string": "Li3 Fe3 F12\n1.0\n4.089936 -6.305796 0.000000\n4.089936 6.305796 0.000000\n-5.632236 0.000000 4.976802\nLi Fe F\n3 3 12\ndirect\n0.285131 0.018399 0.285131 Li\n0.285131 0.285131 0.018399 Li\n0.018399 0.285131 0.285131 Li\n0.926392 0.401172 0.926392 Fe\n0.926392 0.926392 0.401172 Fe\n0.401172 0.926392 0.926392 Fe\n0.969102 0.169472 0.692755 F\n0.692755 0.169472 0.969102 F\n0.969102 0.692755 0.169472 F\n0.184955 0.596515 0.596515 F\n0.425788 0.176218 0.176218 F\n0.596515 0.596515 0.184955 F\n0.176218 0.176218 0.425788 F\n0.176218 0.425788 0.176218 F\n0.596515 0.184955 0.596515 F\n0.692755 0.969102 0.169472 F\n0.169472 0.692755 0.969102 F\n0.169472 0.969102 0.692755 F\n",
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},
{
"id": "mp-1227658",
"created_at": "2022-09-04T14:40:52.505380Z",
"structure_string": "Ba1 Sr3 Ag4\n1.0\n0.000000 4.919967 0.000000\n0.053173 0.000000 6.451079\n8.370457 0.000000 0.068371\nBa Sr Ag\n1 3 4\ndirect\n0.250000 0.870609 0.679233 Ba\n0.250000 0.631304 0.179878 Sr\n0.750000 0.133809 0.315979 Sr\n0.750000 0.367746 0.822005 Sr\n0.250000 0.376633 0.531593 Ag\n0.250000 0.125039 0.039512 Ag\n0.750000 0.616330 0.459374 Ag\n0.750000 0.878530 0.972426 Ag\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Sr",
"Ag"
],
"chemical_system": "Ag-Ba-Sr",
"density": 5.19852727972244,
"density_atomic": 0.030114489635312134,
"volume": 265.6528500691983,
"volume_molar": 19.9974857051486,
"formula_full": "Ba1 Sr3 Ag4",
"formula_reduced": "BaSr3Ag4",
"formula_anonymous": "AB3C4",
"energy": -20.74145305,
"energy_per_atom": -2.59268163125,
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"updated_at": "2021-11-28T01:35:00.884000Z",
"spacegroup": 6
},
{
"id": "mp-1202875",
"created_at": "2022-09-04T14:40:52.511060Z",
"structure_string": "Cu4 H20 N8 Cl12\n1.0\n14.596739 0.000000 0.000000\n0.000000 5.677110 0.000000\n0.000000 0.000000 7.142773\nCu H N Cl\n4 20 8 12\ndirect\n0.953937 0.250000 0.351906 Cu\n0.453937 0.250000 0.148094 Cu\n0.046063 0.750000 0.648094 Cu\n0.546063 0.750000 0.851906 Cu\n0.068621 0.102474 0.098111 H\n0.568621 0.397526 0.401889 H\n0.931379 0.602474 0.901889 H\n0.431379 0.897526 0.598111 H\n0.931379 0.897526 0.901889 H\n0.431379 0.602474 0.598111 H\n0.068621 0.397526 0.098111 H\n0.568621 0.102474 0.401889 H\n0.168944 0.400039 0.350127 H\n0.668944 0.099961 0.149873 H\n0.831056 0.900039 0.649873 H\n0.331056 0.599961 0.850127 H\n0.831056 0.599961 0.649873 H\n0.331056 0.900039 0.850127 H\n0.168944 0.099961 0.350127 H\n0.668944 0.400039 0.149873 H\n0.214416 0.250000 0.164180 H\n0.714416 0.250000 0.335820 H\n0.785584 0.750000 0.835820 H\n0.285584 0.750000 0.664180 H\n0.071666 0.250000 0.182841 N\n0.571666 0.250000 0.317159 N\n0.928334 0.750000 0.817159 N\n0.428334 0.750000 0.682841 N\n0.162007 0.250000 0.266411 N\n0.662007 0.250000 0.233589 N\n0.837993 0.750000 0.733589 N\n0.337993 0.750000 0.766411 N\n0.039186 0.250000 0.622382 Cl\n0.539186 0.250000 0.877618 Cl\n0.960814 0.750000 0.377618 Cl\n0.460814 0.750000 0.122382 Cl\n0.878436 0.250000 0.067959 Cl\n0.378436 0.250000 0.432041 Cl\n0.121564 0.750000 0.932041 Cl\n0.621564 0.750000 0.567959 Cl\n0.819635 0.250000 0.528599 Cl\n0.319635 0.250000 0.971401 Cl\n0.180365 0.750000 0.471401 Cl\n0.680365 0.750000 0.028599 Cl\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Cu",
"H",
"N",
"Cl"
],
"chemical_system": "Cl-Cu-H-N",
"density": 2.2775371895890646,
"density_atomic": 0.07433659706726653,
"volume": 591.9022626255651,
"volume_molar": 8.101178958394637,
"formula_full": "Cu4 H20 N8 Cl12",
"formula_reduced": "CuH5N2Cl3",
"formula_anonymous": "AB2C3D5",
"energy": -201.58422397,
"energy_per_atom": -4.581459635681818,
"energy_above_hull": null,
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"energy_uncorrected": -191.32822397,
"band_gap": 0.4518999999999999,
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"total_magnetization": 4.0648935,
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"updated_at": "2021-11-28T01:35:00.932000Z",
"spacegroup": 62
}
]
}