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{
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{
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{
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"structure_string": "Li4 Mn6 B6 O18\n1.0\n-5.293822 0.000000 0.000000\n-0.359329 -7.861367 0.000000\n2.355093 2.381713 8.986787\nLi Mn B O\n4 6 6 18\ndirect\n0.547539 0.747982 0.908116 Li\n0.136831 0.893075 0.416911 Li\n0.452461 0.252018 0.091884 Li\n0.863169 0.106925 0.583089 Li\n0.105347 0.700191 0.047347 Mn\n0.775262 0.377642 0.378207 Mn\n0.224738 0.622358 0.621793 Mn\n0.442998 0.028808 0.721570 Mn\n0.894653 0.299809 0.952653 Mn\n0.557002 0.971192 0.278430 Mn\n0.352155 0.415566 0.848798 B\n0.987056 0.917926 0.827914 B\n0.647845 0.584434 0.151202 B\n0.012944 0.082074 0.172086 B\n0.677520 0.752262 0.502782 B\n0.322480 0.247738 0.497218 B\n0.123469 0.460561 0.893004 O\n0.455202 0.511665 0.775446 O\n0.176869 0.390606 0.462820 O\n0.224340 0.860125 0.789939 O\n0.876531 0.539439 0.106996 O\n0.872636 0.833527 0.903604 O\n0.544798 0.488335 0.224554 O\n0.865243 0.062750 0.778696 O\n0.512997 0.728226 0.107323 O\n0.134757 0.937250 0.221304 O\n0.823131 0.609394 0.537180 O\n0.127364 0.166473 0.096396 O\n0.787137 0.863652 0.443022 O\n0.775660 0.139875 0.210061 O\n0.437314 0.785891 0.538407 O\n0.487003 0.271774 0.892677 O\n0.212863 0.136348 0.556978 O\n0.562686 0.214109 0.461593 O\n",
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{
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"formula_full": "Sr2 Al1 Tl1 V2 O7",
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{
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"structure_string": "Sm1 Eu1 Co4 O12\n1.0\n5.251786 0.000000 0.000000\n0.000000 5.251786 -0.000000\n0.000000 0.000000 7.504524\nSm Eu Co O\n1 1 4 12\ndirect\n0.000000 -0.000000 0.500000 Sm\n0.500000 0.500000 -0.000000 Eu\n0.000000 0.500000 0.752022 Co\n-0.000000 0.500000 0.247978 Co\n0.500000 -0.000000 0.247978 Co\n0.500000 -0.000000 0.752022 Co\n0.248359 0.248359 0.251777 O\n0.248359 0.248359 0.748223 O\n0.751641 0.751641 0.251777 O\n0.751641 0.751641 0.748223 O\n0.751641 0.248359 0.748223 O\n0.751641 0.248359 0.251777 O\n0.248359 0.751641 0.748223 O\n0.248359 0.751641 0.251777 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
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"formula_full": "Sm1 Eu1 Co4 O12",
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{
"id": "mp-1521616",
"created_at": "2022-09-04T14:48:12.730251Z",
"structure_string": "K1 Ca1 La1 Fe1 O6\n1.0\n0.000000 -4.066223 -4.066223\n4.066223 -0.000000 -4.066223\n4.066223 -4.066223 -0.000000\nK Ca La Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Fe\n0.728266 0.271734 0.271734 O\n0.271734 0.728266 0.728266 O\n0.728266 0.271734 0.728266 O\n0.271734 0.728266 0.271734 O\n0.728266 0.728266 0.271734 O\n0.271734 0.271734 0.728266 O\n",
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{
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"created_at": "2022-09-04T14:48:08.977811Z",
"structure_string": "Mg2 Ti5 P6 O24\n1.0\n6.128748 -0.036295 -2.089569\n-2.358553 7.417153 -2.063225\n0.056786 0.039870 9.471899\nMg Ti P O\n2 5 6 24\ndirect\n0.283868 0.309511 0.789191 Mg\n0.716132 0.690489 0.210809 Mg\n0.049092 0.216177 0.023998 Ti\n0.950908 0.783823 0.976002 Ti\n0.599714 0.037529 0.383956 Ti\n0.400286 0.962471 0.616044 Ti\n0.000000 0.500000 0.500000 Ti\n0.226361 0.642251 0.269704 P\n0.773639 0.357749 0.730296 P\n0.077907 0.086998 0.332172 P\n0.922093 0.913002 0.667828 P\n0.607830 0.274919 0.132370 P\n0.392170 0.725081 0.867630 P\n0.384190 0.284788 0.009941 O\n0.615810 0.715212 0.990059 O\n0.205834 0.444088 0.203842 O\n0.794166 0.555912 0.796158 O\n0.544575 0.138311 0.210701 O\n0.455425 0.861689 0.789299 O\n0.735722 0.464504 0.266268 O\n0.264278 0.535496 0.733732 O\n0.056687 0.044006 0.156029 O\n0.943313 0.955994 0.843971 O\n0.755495 0.225765 0.039974 O\n0.244505 0.774235 0.960026 O\n0.295746 0.039846 0.417079 O\n0.704254 0.960154 0.582921 O\n0.545083 0.242682 0.726136 O\n0.454917 0.757318 0.273864 O\n0.096569 0.280997 0.413618 O\n0.903431 0.719003 0.586382 O\n0.132085 0.043503 0.666209 O\n0.867915 0.956497 0.333791 O\n0.019072 0.687014 0.165431 O\n0.980928 0.312986 0.834569 O\n0.229719 0.689544 0.442227 O\n0.770281 0.310456 0.557773 O\n",
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{
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{
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{
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"structure_string": "La8 Bi8 O28\n1.0\n5.960374 0.000000 0.000000\n0.000000 8.442026 0.000000\n0.000000 2.136262 14.154418\nLa Bi O\n8 8 28\ndirect\n0.773618 0.763186 0.921317 La\n0.333087 0.857131 0.564870 La\n0.251410 0.715463 0.124676 La\n0.782519 0.645464 0.389019 La\n0.282519 0.354536 0.610981 La\n0.751410 0.284537 0.875324 La\n0.833087 0.142869 0.435130 La\n0.273618 0.236814 0.078683 La\n0.268770 0.922069 0.317823 Bi\n0.767457 0.973503 0.118274 Bi\n0.779995 0.586458 0.675218 Bi\n0.266628 0.532207 0.877425 Bi\n0.766628 0.467793 0.122575 Bi\n0.279995 0.413542 0.324782 Bi\n0.267457 0.026497 0.881726 Bi\n0.768770 0.077931 0.682177 Bi\n0.397926 0.991684 0.180382 O\n0.551477 0.928270 0.410039 O\n0.656586 0.831576 0.678593 O\n0.396721 0.775269 0.884727 O\n0.056439 0.865620 0.438131 O\n0.052962 0.919759 0.018179 O\n0.985266 0.840190 0.247327 O\n0.101078 0.627895 0.615927 O\n0.900870 0.577824 0.819304 O\n0.415519 0.677006 0.308051 O\n0.628188 0.732068 0.078767 O\n0.581538 0.598103 0.547038 O\n0.559182 0.437621 0.981980 O\n0.491109 0.483501 0.748087 O\n0.991109 0.516499 0.251913 O\n0.059182 0.562379 0.018020 O\n0.081538 0.401897 0.452962 O\n0.128188 0.267932 0.921233 O\n0.915519 0.322994 0.691949 O\n0.400870 0.422176 0.180696 O\n0.601078 0.372105 0.384073 O\n0.485266 0.159810 0.752673 O\n0.552962 0.080241 0.981821 O\n0.556439 0.134380 0.561869 O\n0.896721 0.224731 0.115273 O\n0.156586 0.168424 0.321407 O\n0.051477 0.071730 0.589961 O\n0.897926 0.008316 0.819618 O\n",
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"updated_at": "2021-11-28T01:38:32.282000Z",
"spacegroup": 4
},
{
"id": "mp-12374",
"created_at": "2022-09-04T14:48:12.729794Z",
"structure_string": "Ce3 Sn3 Rh3\n1.0\n3.748006 -6.491737 0.000000\n3.748006 6.491737 0.000000\n0.000000 0.000000 4.081929\nCe Sn Rh\n3 3 3\ndirect\n0.000000 0.413826 0.000000 Ce\n0.586174 0.586174 0.000000 Ce\n0.413826 0.000000 0.000000 Ce\n0.252768 0.252768 0.500000 Sn\n0.000000 0.747232 0.500000 Sn\n0.747232 0.000000 0.500000 Sn\n0.666667 0.333333 0.500000 Rh\n0.333333 0.666667 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ce",
"Sn",
"Rh"
],
"chemical_system": "Ce-Rh-Sn",
"density": 9.071937404692132,
"density_atomic": 0.04530914562528692,
"volume": 198.63539415267903,
"volume_molar": 13.291225594505711,
"formula_full": "Ce3 Sn3 Rh3",
"formula_reduced": "CeSnRh",
"formula_anonymous": "ABC",
"energy": -59.88555259,
"energy_per_atom": -6.6539502877777785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.88555259,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1354772,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:37.617000Z",
"spacegroup": 189
},
{
"id": "mp-974368",
"created_at": "2022-09-04T14:48:12.741209Z",
"structure_string": "Rh3 Pb1\n1.0\n-2.052391 2.052391 3.881267\n2.052391 -2.052391 3.881267\n2.052391 2.052391 -3.881267\nRh Pb\n3 1\ndirect\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rh",
"Pb"
],
"chemical_system": "Pb-Rh",
"density": 13.100105734041282,
"density_atomic": 0.061165464355989886,
"volume": 65.39638081907708,
"volume_molar": 9.845655262176155,
"formula_full": "Rh3 Pb1",
"formula_reduced": "Rh3Pb",
"formula_anonymous": "AB3",
"energy": -25.5465907,
"energy_per_atom": -6.386647675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.5465907,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8020063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.084000Z",
"spacegroup": 139
}
]
}