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{
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{
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{
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"structure_string": "Eu1 Te1\n1.0\n0.000000 3.272003 3.272003\n3.272003 0.000000 3.272003\n3.272003 3.272003 0.000000\nEu Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Te\n",
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{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.035027 0.000000 0.000000\n-0.283370 5.880165 0.000000\n-0.571528 -1.821717 9.578445\nLi Mn Co O\n9 2 5 16\ndirect\n0.630823 0.434241 0.254707 Li\n0.875875 0.302523 0.743824 Li\n0.123806 0.182190 0.253129 Li\n0.637054 0.936167 0.256787 Li\n0.876194 0.817810 0.746871 Li\n0.124125 0.697477 0.256176 Li\n0.369177 0.565759 0.745293 Li\n0.362946 0.063833 0.743213 Li\n0.000000 0.000000 0.500000 Li\n0.750470 0.628197 0.999956 Mn\n0.249530 0.371803 0.000044 Mn\n0.000000 0.500000 0.500000 Co\n0.493700 0.245473 0.501294 Co\n0.749406 0.123768 0.000584 Co\n0.250594 0.876232 0.999416 Co\n0.506300 0.754527 0.498706 Co\n0.443924 0.640515 0.117549 O\n0.666035 0.535978 0.607618 O\n0.947137 0.385177 0.119675 O\n0.450429 0.132553 0.115768 O\n0.654215 0.030472 0.608271 O\n0.953726 0.893256 0.118927 O\n0.196934 0.765880 0.608443 O\n0.207025 0.282980 0.611697 O\n0.803066 0.234120 0.391557 O\n0.046274 0.106744 0.881073 O\n0.345785 0.969528 0.391729 O\n0.792975 0.717020 0.388303 O\n0.052863 0.614823 0.880325 O\n0.333965 0.464022 0.392382 O\n0.556076 0.359485 0.882451 O\n0.549571 0.867447 0.884232 O\n",
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{
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{
"id": "mp-1212567",
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"structure_string": "Hf12 Be102\n1.0\n3.738356 -6.475023 0.000000\n3.738356 6.475023 0.000000\n0.000000 0.000000 21.766557\nHf Be\n12 102\ndirect\n0.333333 0.666667 0.585820 Hf\n0.666667 0.333333 0.414180 Hf\n0.666667 0.333333 0.085820 Hf\n0.333333 0.666667 0.914180 Hf\n0.333333 0.666667 0.250000 Hf\n0.666667 0.333333 0.750000 Hf\n0.000000 0.000000 0.080505 Hf\n0.000000 0.000000 0.919495 Hf\n0.000000 0.000000 0.580505 Hf\n0.000000 0.000000 0.419495 Hf\n0.333333 0.666667 0.750000 Hf\n0.666667 0.333333 0.250000 Hf\n0.165346 0.330691 0.995553 Be\n0.834654 0.669309 0.004447 Be\n0.669309 0.834654 0.995553 Be\n0.834654 0.669309 0.495553 Be\n0.330691 0.165346 0.004447 Be\n0.165346 0.330691 0.504447 Be\n0.165346 0.834654 0.995553 Be\n0.330691 0.165346 0.495553 Be\n0.834654 0.165346 0.004447 Be\n0.669309 0.834654 0.504447 Be\n0.834654 0.165346 0.495553 Be\n0.165346 0.834654 0.504447 Be\n0.333333 0.666667 0.131240 Be\n0.666667 0.333333 0.868760 Be\n0.666667 0.333333 0.631240 Be\n0.333333 0.666667 0.368760 Be\n0.044675 0.378054 0.083247 Be\n0.955325 0.621946 0.916753 Be\n0.621946 0.666622 0.083247 Be\n0.955325 0.621946 0.583247 Be\n0.378054 0.044675 0.916753 Be\n0.378054 0.333378 0.916753 Be\n0.044675 0.378054 0.416753 Be\n0.621946 0.955325 0.083247 Be\n0.333378 0.955325 0.083247 Be\n0.378054 0.333378 0.583247 Be\n0.666622 0.621946 0.916753 Be\n0.666622 0.044675 0.916753 Be\n0.621946 0.666622 0.416753 Be\n0.333378 0.378054 0.083247 Be\n0.621946 0.955325 0.416753 Be\n0.378054 0.044675 0.583247 Be\n0.666622 0.044675 0.583247 Be\n0.333378 0.378054 0.416753 Be\n0.333378 0.955325 0.416753 Be\n0.666622 0.621946 0.583247 Be\n0.955325 0.333378 0.916753 Be\n0.044675 0.666622 0.083247 Be\n0.044675 0.666622 0.416753 Be\n0.955325 0.333378 0.583247 Be\n0.501835 0.003671 0.171060 Be\n0.498165 0.996329 0.828940 Be\n0.996329 0.498165 0.171060 Be\n0.498165 0.996329 0.671060 Be\n0.003671 0.501835 0.828940 Be\n0.501835 0.003671 0.328940 Be\n0.501835 0.498165 0.171060 Be\n0.003671 0.501835 0.671060 Be\n0.498165 0.501835 0.828940 Be\n0.996329 0.498165 0.328940 Be\n0.498165 0.501835 0.671060 Be\n0.501835 0.498165 0.328940 Be\n0.000000 0.000000 0.201433 Be\n0.000000 0.000000 0.798567 Be\n0.000000 0.000000 0.701433 Be\n0.000000 0.000000 0.298567 Be\n0.167706 0.335412 0.662656 Be\n0.832294 0.664588 0.337344 Be\n0.664588 0.832294 0.662656 Be\n0.832294 0.664588 0.162656 Be\n0.335412 0.167706 0.337344 Be\n0.167706 0.335412 0.837344 Be\n0.167706 0.832294 0.662656 Be\n0.335412 0.167706 0.162656 Be\n0.832294 0.167706 0.337344 Be\n0.664588 0.832294 0.837344 Be\n0.832294 0.167706 0.162656 Be\n0.167706 0.832294 0.837344 Be\n0.166576 0.333152 0.166335 Be\n0.833424 0.666848 0.833665 Be\n0.666848 0.833424 0.166335 Be\n0.833424 0.666848 0.666335 Be\n0.333152 0.166576 0.833665 Be\n0.166576 0.333152 0.333665 Be\n0.166576 0.833424 0.166335 Be\n0.333152 0.166576 0.666335 Be\n0.833424 0.166576 0.833665 Be\n0.666848 0.833424 0.333665 Be\n0.833424 0.166576 0.666335 Be\n0.166576 0.833424 0.333665 Be\n0.333333 0.666667 0.034802 Be\n0.666667 0.333333 0.965198 Be\n0.666667 0.333333 0.534802 Be\n0.333333 0.666667 0.465198 Be\n0.998780 0.287560 0.250000 Be\n0.001220 0.712440 0.750000 Be\n0.712440 0.711219 0.250000 Be\n0.287560 0.998780 0.750000 Be\n0.287560 0.288781 0.750000 Be\n0.712440 0.001220 0.250000 Be\n0.288781 0.001220 0.250000 Be\n0.711219 0.712440 0.750000 Be\n0.711219 0.998780 0.750000 Be\n0.288781 0.287560 0.250000 Be\n0.001220 0.288781 0.750000 Be\n0.998780 0.711219 0.250000 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.000000 Be\n0.500000 0.000000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.500000 0.500000 Be\n0.500000 0.500000 0.500000 Be\n",
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{
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{
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"structure_string": "Hf1 Ti1 B4\n1.0\n1.547788 -2.680847 0.000000\n1.547788 2.680847 0.000000\n0.000000 0.000000 6.704405\nHf Ti B\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Hf\n0.000000 0.000000 0.500000 Ti\n0.666667 0.333333 0.737474 B\n0.666667 0.333333 0.262526 B\n0.333333 0.666667 0.737474 B\n0.333333 0.666667 0.262526 B\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Hf",
"Ti",
"B"
],
"chemical_system": "B-Hf-Ti",
"density": 8.046311751600598,
"density_atomic": 0.10783941153866565,
"volume": 55.6382858028552,
"volume_molar": 5.584359812498394,
"formula_full": "Hf1 Ti1 B4",
"formula_reduced": "HfTiB4",
"formula_anonymous": "ABC4",
"energy": -50.71835985,
"energy_per_atom": -8.453059975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.71835985,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.471000Z",
"spacegroup": 191
},
{
"id": "mp-2896",
"created_at": "2022-09-04T14:42:39.909296Z",
"structure_string": "Pr1 Ge2 Rh2\n1.0\n-2.097410 2.097410 5.307051\n2.097410 -2.097410 5.307051\n2.097410 2.097410 -5.307051\nPr Ge Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.624866 0.624866 0.000000 Ge\n0.375134 0.375134 0.000000 Ge\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Ge",
"Rh"
],
"chemical_system": "Ge-Pr-Rh",
"density": 8.748489753357637,
"density_atomic": 0.053541444423012195,
"volume": 93.38560163780326,
"volume_molar": 11.247624760402754,
"formula_full": "Pr1 Ge2 Rh2",
"formula_reduced": "Pr(GeRh)2",
"formula_anonymous": "AB2C2",
"energy": -33.20075651,
"energy_per_atom": -6.640151302,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.20075651,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0018959,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.801000Z",
"spacegroup": 139
},
{
"id": "mp-974862",
"created_at": "2022-09-04T14:42:40.611037Z",
"structure_string": "Rb3 Na1\n1.0\n-3.279681 3.279681 6.919213\n3.279681 -3.279681 6.919213\n3.279681 3.279681 -6.919213\nRb Na\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Na\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Na"
],
"chemical_system": "Na-Rb",
"density": 1.558421684154114,
"density_atomic": 0.013436312380636887,
"volume": 297.7007296856549,
"volume_molar": 44.819892463043104,
"formula_full": "Rb3 Na1",
"formula_reduced": "Rb3Na",
"formula_anonymous": "AB3",
"energy": -4.05770238,
"energy_per_atom": -1.014425595,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.05770238,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019745,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.737000Z",
"spacegroup": 139
}
]
}