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{
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"results": [
{
"id": "mp-1178576",
"created_at": "2022-09-04T14:39:31.100980Z",
"structure_string": "Al2 Co2 O6\n1.0\n4.578301 -2.413815 0.000000\n4.578301 2.413815 0.000000\n3.305667 0.000000 3.982450\nAl Co O\n2 2 6\ndirect\n0.852585 0.852585 0.852585 Al\n0.147415 0.147415 0.147415 Al\n0.344837 0.344837 0.344837 Co\n0.655163 0.655163 0.655163 Co\n0.446162 0.752061 0.054994 O\n0.247939 0.945006 0.553838 O\n0.054994 0.446162 0.752061 O\n0.945006 0.553838 0.247939 O\n0.752061 0.054994 0.446162 O\n0.553838 0.247939 0.945006 O\n",
"nsites": 10,
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"elements": [
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-O",
"density": 5.052577293436306,
"density_atomic": 0.11360863679999426,
"volume": 88.02147690236615,
"volume_molar": 5.300777238091377,
"formula_full": "Al2 Co2 O6",
"formula_reduced": "AlCoO3",
"formula_anonymous": "ABC3",
"energy": -74.54490492,
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},
{
"id": "mp-777957",
"created_at": "2022-09-04T14:39:31.097653Z",
"structure_string": "Li8 Mn3 Fe5 B8 O24\n1.0\n5.241633 0.000000 0.000000\n-2.612915 4.545219 0.000000\n-0.311057 -0.404143 20.815030\nLi Mn Fe B O\n8 3 5 8 24\ndirect\n0.676580 0.652013 0.333857 Li\n0.652721 0.678149 0.083519 Li\n0.678581 0.652645 0.832711 Li\n0.652110 0.676203 0.584523 Li\n0.346986 0.335432 0.208134 Li\n0.337849 0.346645 0.458283 Li\n0.351077 0.340364 0.708574 Li\n0.335005 0.347518 0.958742 Li\n0.672042 0.006748 0.441552 Mn\n0.322871 0.999431 0.066744 Mn\n0.000302 0.322808 0.817085 Mn\n0.674569 0.999387 0.941359 Fe\n0.316302 0.001982 0.566955 Fe\n0.006838 0.323351 0.315437 Fe\n0.996679 0.668388 0.192571 Fe\n0.013130 0.670638 0.689863 Fe\n0.996005 0.339393 0.062837 B\n0.993823 0.336073 0.563681 B\n0.668966 0.006408 0.188871 B\n0.668388 0.006432 0.687259 B\n0.337553 0.996078 0.312524 B\n0.338435 0.995112 0.812785 B\n0.006199 0.667269 0.437891 B\n0.005897 0.669697 0.938184 B\n0.932622 0.254196 0.208014 O\n0.930620 0.258245 0.706986 O\n0.746395 0.069170 0.047289 O\n0.965697 0.576592 0.083645 O\n0.739889 0.069594 0.549655 O\n0.974914 0.582380 0.582135 O\n0.418896 0.027257 0.174528 O\n0.731476 0.643121 0.430546 O\n0.418424 0.032284 0.672865 O\n0.733709 0.651398 0.932043 O\n0.653721 0.734650 0.182141 O\n0.654220 0.739110 0.681015 O\n0.357614 0.269827 0.306196 O\n0.368184 0.272058 0.805836 O\n0.272615 0.369102 0.056234 O\n0.583025 0.977417 0.331423 O\n0.268924 0.357752 0.557250 O\n0.576799 0.965914 0.833493 O\n0.038946 0.424273 0.422102 O\n0.027247 0.418965 0.923882 O\n0.247583 0.929620 0.459460 O\n0.254743 0.932459 0.957247 O\n0.067980 0.741577 0.298533 O\n0.068055 0.746075 0.797334 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.248183866441589,
"density_atomic": 0.09679273750415684,
"volume": 495.9049742542781,
"volume_molar": 6.22168658029883,
"formula_full": "Li8 Mn3 Fe5 B8 O24",
"formula_reduced": "Li8Mn3Fe5(BO3)8",
"formula_anonymous": "A3B5C8D8E24",
"energy": -372.59652361,
"energy_per_atom": -7.762427575208334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -339.82452361,
"band_gap": 3.1461,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 35.0044955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.958000Z",
"spacegroup": 1
},
{
"id": "mp-1101771",
"created_at": "2022-09-04T14:39:31.096182Z",
"structure_string": "Sb4 Os4 Se4\n1.0\n0.000000 -6.375814 0.000000\n-5.933896 0.000000 2.538867\n-0.028269 0.000000 -6.498221\nSb Os Se\n4 4 4\ndirect\n0.135384 0.856035 0.120647 Sb\n0.635384 0.143965 0.379353 Sb\n0.864616 0.143965 0.879353 Sb\n0.364616 0.856035 0.620647 Sb\n0.504596 0.713176 0.199824 Os\n0.004596 0.286824 0.300176 Os\n0.495404 0.286824 0.800176 Os\n0.995404 0.713176 0.699824 Os\n0.865504 0.650471 0.317786 Se\n0.365504 0.349529 0.182214 Se\n0.134496 0.349529 0.682214 Se\n0.634496 0.650471 0.817786 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sb",
"Os",
"Se"
],
"chemical_system": "Os-Sb-Se",
"density": 10.542719681196585,
"density_atomic": 0.04871958710985716,
"volume": 246.30750611538141,
"volume_molar": 12.360820600594897,
"formula_full": "Sb4 Os4 Se4",
"formula_reduced": "SbOsSe",
"formula_anonymous": "ABC",
"energy": -79.43586554000001,
"energy_per_atom": -6.619655461666667,
"energy_above_hull": null,
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"energy_uncorrected": -77.54786554,
"band_gap": 1.123400000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004015,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.700000Z",
"spacegroup": 14
},
{
"id": "mp-707097",
"created_at": "2022-09-04T14:39:31.095469Z",
"structure_string": "Na2 Gd2 Re8 H16 O40\n1.0\n12.723711 0.000000 0.000000\n0.000000 12.723711 0.000000\n0.000000 0.000000 5.759804\nNa Gd Re H O\n2 2 8 16 40\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.250000 Gd\n0.000000 0.500000 0.750000 Gd\n0.407741 0.714820 0.465594 Re\n0.907741 0.785180 0.965594 Re\n0.714820 0.592259 0.534406 Re\n0.214820 0.907741 0.034406 Re\n0.592259 0.285180 0.465594 Re\n0.092259 0.214820 0.965594 Re\n0.285180 0.407741 0.534406 Re\n0.785180 0.092259 0.034406 Re\n0.335922 0.135385 0.491863 H\n0.835922 0.364615 0.991863 H\n0.135385 0.664078 0.508137 H\n0.635385 0.835922 0.008137 H\n0.664078 0.864615 0.491863 H\n0.164078 0.635385 0.991863 H\n0.864615 0.335922 0.508137 H\n0.364615 0.164078 0.008137 H\n0.285309 0.022901 0.463917 H\n0.785309 0.477099 0.963917 H\n0.022901 0.714691 0.536083 H\n0.522901 0.785309 0.036083 H\n0.714691 0.977099 0.463917 H\n0.214691 0.522901 0.963917 H\n0.977099 0.285309 0.536083 H\n0.477099 0.214691 0.036083 H\n0.435036 0.851003 0.491651 O\n0.935036 0.648997 0.991651 O\n0.851003 0.564964 0.508349 O\n0.351003 0.935036 0.008349 O\n0.564964 0.148997 0.491651 O\n0.064964 0.351003 0.991651 O\n0.148997 0.435036 0.508349 O\n0.648997 0.064964 0.008349 O\n0.272906 0.692315 0.498176 O\n0.772906 0.807685 0.998176 O\n0.692315 0.727094 0.501824 O\n0.192315 0.772906 0.001824 O\n0.727094 0.307685 0.498176 O\n0.227094 0.192315 0.998176 O\n0.307685 0.272906 0.501824 O\n0.807685 0.227094 0.001824 O\n0.475853 0.644846 0.678559 O\n0.975853 0.855154 0.178559 O\n0.644846 0.524147 0.321441 O\n0.144846 0.975853 0.821441 O\n0.524147 0.355154 0.678559 O\n0.024147 0.144846 0.178559 O\n0.355154 0.475853 0.321441 O\n0.855154 0.024147 0.821441 O\n0.450157 0.674824 0.190045 O\n0.950157 0.825176 0.690045 O\n0.674824 0.549843 0.809955 O\n0.174824 0.950157 0.309955 O\n0.549843 0.325176 0.190045 O\n0.049843 0.174824 0.690045 O\n0.325176 0.450157 0.809955 O\n0.825176 0.049843 0.309955 O\n0.353082 0.059697 0.480424 O\n0.853082 0.440303 0.980424 O\n0.059697 0.646918 0.519576 O\n0.559697 0.853082 0.019576 O\n0.646918 0.940303 0.480424 O\n0.146918 0.559697 0.980424 O\n0.940303 0.353082 0.519576 O\n0.440303 0.146918 0.019576 O\n",
"nsites": 68,
"nelements": 5,
"elements": [
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"Gd",
"Re",
"H",
"O"
],
"chemical_system": "Gd-H-Na-O-Re",
"density": 4.4630958177998,
"density_atomic": 0.07292452604462096,
"volume": 932.4709214893251,
"volume_molar": 8.25804579972886,
"formula_full": "Na2 Gd2 Re8 H16 O40",
"formula_reduced": "NaGdRe4(H2O5)4",
"formula_anonymous": "ABC4D8E20",
"energy": -519.30581204,
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"energy_uncorrected": -491.82581204,
"band_gap": 3.1404,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.456000Z",
"spacegroup": 118
},
{
"id": "mp-1182396",
"created_at": "2022-09-04T14:39:31.094066Z",
"structure_string": "Ba6 Na2 Si4 O16\n1.0\n2.928513 -5.051279 0.000000\n2.928513 5.051279 0.000000\n0.000000 0.000000 15.016228\nBa Na Si O\n6 2 4 16\ndirect\n0.014121 0.985879 0.250000 Ba\n0.985879 0.014121 0.750000 Ba\n0.665073 0.334927 0.923062 Ba\n0.334927 0.665073 0.076938 Ba\n0.334927 0.665073 0.423062 Ba\n0.665073 0.334927 0.576938 Ba\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.668245 0.331755 0.360700 Si\n0.331755 0.668245 0.639300 Si\n0.331755 0.668245 0.860700 Si\n0.668245 0.331755 0.139300 Si\n0.363414 0.180286 0.397910 O\n0.822173 0.177827 0.395279 O\n0.819714 0.636586 0.397910 O\n0.636586 0.819714 0.602090 O\n0.177827 0.822173 0.604721 O\n0.180286 0.363414 0.602090 O\n0.636586 0.819714 0.897910 O\n0.177827 0.822173 0.895279 O\n0.180286 0.363414 0.897910 O\n0.363414 0.180286 0.102090 O\n0.822173 0.177827 0.104721 O\n0.819714 0.636586 0.102090 O\n0.663934 0.336066 0.250000 O\n0.336066 0.663934 0.750000 O\n0.693972 0.306028 0.750000 O\n0.306028 0.693972 0.250000 O\n",
"nsites": 28,
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"elements": [
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"Na",
"Si",
"O"
],
"chemical_system": "Ba-Na-O-Si",
"density": 4.628352923176478,
"density_atomic": 0.06302584380532203,
"volume": 444.26219959050553,
"volume_molar": 9.555033929575853,
"formula_full": "Ba6 Na2 Si4 O16",
"formula_reduced": "Ba3Na(SiO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -200.1321744,
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"updated_at": "2021-11-28T01:34:30.729000Z",
"spacegroup": 63
},
{
"id": "mp-1204699",
"created_at": "2022-09-04T14:39:31.090087Z",
"structure_string": "Sn4 H40 C12 S4 N12 Cl8\n1.0\n13.848957 0.000000 0.000000\n0.000000 6.367963 0.000000\n-4.545663 0.000000 13.024714\nSn H C S N Cl\n4 40 12 4 12 8\ndirect\n0.179461 0.346412 0.045748 Sn\n0.820539 0.346412 0.454252 Sn\n0.820539 0.653588 0.954252 Sn\n0.179461 0.653588 0.545748 Sn\n0.468797 0.031640 0.124349 H\n0.531203 0.031640 0.375651 H\n0.531203 0.968360 0.875651 H\n0.468797 0.968360 0.624349 H\n0.305622 0.932549 0.091151 H\n0.694378 0.932549 0.408849 H\n0.694378 0.067451 0.908849 H\n0.305622 0.067451 0.591151 H\n0.584409 0.264963 0.143984 H\n0.415591 0.264963 0.356016 H\n0.415591 0.735037 0.856016 H\n0.584409 0.735037 0.643984 H\n0.561559 0.544205 0.137278 H\n0.438441 0.544205 0.362722 H\n0.438441 0.455795 0.862722 H\n0.561559 0.455795 0.637278 H\n0.158519 0.106449 0.200090 H\n0.841481 0.106449 0.299910 H\n0.841481 0.893551 0.799910 H\n0.158519 0.893551 0.700090 H\n0.208310 0.359899 0.248708 H\n0.791690 0.359899 0.251292 H\n0.791690 0.640101 0.751292 H\n0.208310 0.640101 0.748708 H\n0.074513 0.330517 0.178396 H\n0.925487 0.330517 0.321604 H\n0.925487 0.669483 0.821604 H\n0.074513 0.669483 0.678396 H\n0.062708 0.114987 0.886641 H\n0.937292 0.114987 0.613359 H\n0.937292 0.885013 0.113359 H\n0.062708 0.885013 0.386641 H\n0.075916 0.377406 0.844603 H\n0.924084 0.377406 0.655397 H\n0.924084 0.622594 0.155397 H\n0.075916 0.622594 0.344603 H\n0.178815 0.191170 0.863589 H\n0.821185 0.191170 0.636411 H\n0.821185 0.808830 0.136411 H\n0.178815 0.808830 0.363589 H\n0.435655 0.351988 0.105757 C\n0.564345 0.351988 0.394243 C\n0.564345 0.648012 0.894243 C\n0.435655 0.648012 0.605757 C\n0.151463 0.275835 0.186391 C\n0.848537 0.275835 0.313609 C\n0.848537 0.724165 0.813609 C\n0.151463 0.724165 0.686391 C\n0.116139 0.243366 0.889731 C\n0.883861 0.243366 0.610269 C\n0.883861 0.756634 0.110269 C\n0.116139 0.756634 0.389731 C\n0.345595 0.546684 0.074402 S\n0.654405 0.546684 0.425598 S\n0.654405 0.453316 0.925598 S\n0.345595 0.453316 0.574402 S\n0.311541 0.092176 0.083506 N\n0.688459 0.092176 0.416494 N\n0.688459 0.907824 0.916494 N\n0.311541 0.907824 0.583506 N\n0.408061 0.145825 0.106352 N\n0.591939 0.145825 0.393648 N\n0.591939 0.854175 0.893648 N\n0.408061 0.854175 0.606352 N\n0.535165 0.390721 0.131105 N\n0.464835 0.390721 0.368895 N\n0.464835 0.609279 0.868895 N\n0.535165 0.609279 0.631105 N\n0.111317 0.716365 0.023475 Cl\n0.888683 0.716365 0.476525 Cl\n0.888683 0.283635 0.976525 Cl\n0.111317 0.283635 0.523475 Cl\n0.398200 0.109407 0.844219 Cl\n0.601800 0.109407 0.655781 Cl\n0.601800 0.890593 0.155781 Cl\n0.398200 0.890593 0.344219 Cl\n",
"nsites": 80,
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"H",
"C",
"S",
"N",
"Cl"
],
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"density_atomic": 0.06964728528000755,
"volume": 1148.644913845109,
"volume_molar": 8.64662669304165,
"formula_full": "Sn4 H40 C12 S4 N12 Cl8",
"formula_reduced": "SnH10C3SN3Cl2",
"formula_anonymous": "ABC2D3E3F10",
"energy": -419.90526168,
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"spacegroup": 13
},
{
"id": "mp-1274758",
"created_at": "2022-09-04T14:39:31.086297Z",
"structure_string": "Ti4 V4 O16\n1.0\n5.539251 0.296780 -0.001792\n-1.267969 -7.126583 2.688958\n2.849635 -4.549331 -5.367861\nTi V O\n4 4 16\ndirect\n0.625370 0.125467 0.307539 Ti\n0.622178 0.125809 0.818514 Ti\n0.136639 0.633984 0.562602 Ti\n0.117620 0.615202 0.062073 Ti\n0.990422 0.999996 0.502701 V\n0.494537 0.502607 0.250841 V\n0.006777 0.998049 0.998047 V\n0.506327 0.496219 0.748754 V\n0.310765 0.230498 0.365239 O\n0.316084 0.228063 0.863003 O\n0.821650 0.741775 0.608355 O\n0.798261 0.717958 0.121461 O\n0.938182 0.021364 0.251772 O\n0.939127 0.020225 0.768209 O\n0.438718 0.521635 0.517948 O\n0.438417 0.520194 0.001973 O\n0.813811 0.392497 0.201413 O\n0.806064 0.402732 0.695054 O\n0.317990 0.897124 0.446322 O\n0.299496 0.895683 0.951712 O\n0.198666 0.599263 0.300634 O\n0.180265 0.605011 0.803687 O\n0.699938 0.101261 0.551385 O\n0.682695 0.107385 0.050763 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "O-Ti-V",
"density": 3.8638760670618155,
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"volume": 279.8701455622657,
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"formula_full": "Ti4 V4 O16",
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},
{
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}