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{
"id": "mp-753267",
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"structure_string": "Na2 V6 O13\n1.0\n1.892561 6.059162 0.000000\n-1.892561 6.059162 0.000000\n0.000000 1.820012 10.801193\nNa V O\n2 6 13\ndirect\n0.947379 0.947379 0.662522 Na\n0.052621 0.052621 0.337478 Na\n0.350934 0.350934 0.457195 V\n0.408677 0.408677 0.106627 V\n0.286832 0.286832 0.867539 V\n0.713168 0.713168 0.132461 V\n0.591323 0.591323 0.893373 V\n0.649066 0.649066 0.542805 V\n0.392382 0.392382 0.299909 O\n0.431257 0.431257 0.925651 O\n0.882805 0.882805 0.120511 O\n0.333200 0.333200 0.715298 O\n0.181770 0.181770 0.499749 O\n0.243898 0.243898 0.091961 O\n0.756102 0.756102 0.908039 O\n0.818230 0.818230 0.500251 O\n0.666800 0.666800 0.284702 O\n0.117195 0.117195 0.879489 O\n0.568743 0.568743 0.074349 O\n0.607618 0.607618 0.700091 O\n0.500000 0.500000 0.500000 O\n",
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{
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"structure_string": "Li3 Ni4 Sn1 O8\n1.0\n0.013183 3.122699 -5.134520\n1.726600 -2.601976 -5.134520\n-5.179181 1.568606 -2.549451\nLi Ni Sn O\n3 4 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Sn\n0.485620 0.254382 0.768762 O\n0.991759 0.253320 0.754002 O\n0.499318 0.745761 0.754002 O\n0.977044 0.749254 0.772210 O\n0.022956 0.250746 0.227790 O\n0.500682 0.254239 0.245998 O\n0.008241 0.746680 0.245998 O\n0.514380 0.745618 0.231238 O\n",
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"spacegroup": 12
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{
"id": "mp-1104",
"created_at": "2022-09-04T14:47:13.429334Z",
"structure_string": "La1 Mg1\n1.0\n3.966144 0.000000 0.000000\n0.000000 3.966144 0.000000\n0.000000 0.000000 3.966144\nLa Mg\n1 1\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Mg\n",
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{
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"structure_string": "Zr1 Mo1\n1.0\n1.669977 -2.490116 0.000000\n1.669977 2.490116 0.000000\n0.000000 0.000000 4.502669\nZr Mo\n1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Mo\n",
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{
"id": "mp-542897",
"created_at": "2022-09-04T14:47:12.946577Z",
"structure_string": "Ba6 Ir6 O18\n1.0\n2.911536 5.100664 0.000000\n-2.911536 5.100664 0.000000\n0.000000 3.434975 14.824392\nBa Ir O\n6 6 18\ndirect\n0.220012 0.220012 0.250486 Ba\n0.779988 0.779988 0.749514 Ba\n0.628777 0.628777 0.074351 Ba\n0.371223 0.371223 0.925649 Ba\n0.849455 0.849455 0.422352 Ba\n0.150545 0.150545 0.577648 Ba\n0.912851 0.912851 0.176298 Ir\n0.087149 0.087149 0.823702 Ir\n0.000000 0.000000 0.000000 Ir\n0.529654 0.529654 0.324924 Ir\n0.470346 0.470346 0.675076 Ir\n0.500000 0.500000 0.500000 Ir\n0.704455 0.704455 0.227997 O\n0.295545 0.295545 0.772003 O\n0.688933 0.189058 0.263631 O\n0.810942 0.311067 0.736369 O\n0.311067 0.810942 0.736369 O\n0.189058 0.688933 0.263631 O\n0.104174 0.104174 0.100756 O\n0.895826 0.895826 0.899244 O\n0.646290 0.118318 0.082535 O\n0.881682 0.353710 0.917465 O\n0.353710 0.881682 0.917465 O\n0.118318 0.646290 0.082535 O\n0.365914 0.827675 0.405064 O\n0.172325 0.634086 0.594936 O\n0.634086 0.172325 0.594936 O\n0.827675 0.365914 0.405064 O\n0.355637 0.355637 0.425700 O\n0.644363 0.644363 0.574300 O\n",
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"density": 8.542993652859527,
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"volume": 440.307178863652,
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"formula_full": "Ba6 Ir6 O18",
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"formula_anonymous": "ABC3",
"energy": -213.81353179,
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{
"id": "mp-1363453",
"created_at": "2022-09-04T14:47:12.919225Z",
"structure_string": "Mg16 Fe16 O40\n1.0\n5.992695 0.000000 0.000000\n-2.972565 5.381457 0.000000\n-0.083417 -3.076472 24.550679\nMg Fe O\n16 16 40\ndirect\n0.989297 0.994259 0.995950 Mg\n0.250000 0.373101 0.874413 Mg\n0.250539 0.875972 0.874110 Mg\n0.048480 0.774020 0.674943 Mg\n0.048790 0.276740 0.675383 Mg\n0.853134 0.185929 0.476555 Mg\n0.849756 0.688909 0.481997 Mg\n0.943645 0.471479 0.577573 Mg\n0.252161 0.882604 0.375674 Mg\n0.649436 0.573964 0.275256 Mg\n0.650975 0.076132 0.274801 Mg\n0.748633 0.878527 0.376565 Mg\n0.445077 0.959934 0.073598 Mg\n0.050575 0.270186 0.173657 Mg\n0.450357 0.460890 0.068175 Mg\n0.552786 0.270817 0.172853 Mg\n0.707540 0.347024 0.947603 Fe\n0.508373 0.750655 0.751266 Fe\n0.358150 0.679955 0.974624 Fe\n0.758759 0.878610 0.874116 Fe\n0.794598 0.401661 0.798253 Fe\n0.312190 0.156338 0.552243 Fe\n0.418223 0.270986 0.414628 Fe\n0.152824 0.076490 0.774649 Fe\n0.551316 0.277302 0.675330 Fe\n0.589375 0.802057 0.604694 Fe\n0.079375 0.478985 0.344761 Fe\n0.357541 0.691376 0.484131 Fe\n0.878313 0.875968 0.138033 Fe\n0.151407 0.076306 0.274982 Fe\n0.218622 0.669342 0.206337 Fe\n0.946169 0.461094 0.065869 Fe\n0.070569 0.535000 0.925633 O\n0.456180 0.726911 0.829229 O\n0.546217 0.537347 0.924908 O\n0.542573 0.004787 0.924664 O\n0.871883 0.936237 0.725175 O\n0.955848 0.741587 0.824741 O\n0.953672 0.213155 0.824644 O\n0.253003 0.128271 0.628842 O\n0.044041 0.021597 0.916628 O\n0.347385 0.939922 0.724585 O\n0.345288 0.407105 0.724814 O\n0.432757 0.216274 0.824498 O\n0.668167 0.340330 0.521188 O\n0.749460 0.139904 0.627177 O\n0.062546 0.536945 0.420699 O\n0.746747 0.611330 0.626801 O\n0.845419 0.424319 0.720637 O\n0.159805 0.345148 0.519756 O\n0.151916 0.819279 0.523152 O\n0.231753 0.616770 0.626010 O\n0.445987 0.726751 0.324676 O\n0.579240 0.595835 0.430961 O\n0.544950 0.033371 0.422724 O\n0.860794 0.927354 0.223567 O\n0.654407 0.844207 0.522599 O\n0.963709 0.729599 0.323769 O\n0.923933 0.165867 0.320300 O\n0.058009 0.032351 0.422622 O\n0.240504 0.116105 0.127257 O\n0.376198 0.985063 0.229618 O\n0.336660 0.420457 0.226226 O\n0.643628 0.303193 0.027554 O\n0.756252 0.114989 0.127330 O\n0.439178 0.222711 0.326611 O\n0.722608 0.557026 0.118728 O\n0.853722 0.423537 0.225236 O\n0.152782 0.340667 0.026224 O\n0.144223 0.796662 0.029062 O\n0.238041 0.615039 0.130688 O\n0.613528 0.799388 0.027444 O\n",
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"formula_full": "Mg16 Fe16 O40",
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{
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"structure_string": "Dy4 Fe2 C8\n1.0\n0.000000 0.000000 5.024132\n3.734536 4.806568 2.512066\n-3.734536 4.806568 2.512066\nDy Fe C\n4 2 8\ndirect\n0.644665 0.198282 0.512388 Dy\n0.355335 0.801718 0.487612 Dy\n0.144665 0.512388 0.198282 Dy\n0.855335 0.487612 0.801718 Dy\n0.250000 0.000000 0.000000 Fe\n0.750000 0.000000 0.000000 Fe\n0.871823 0.790882 0.465471 C\n0.128177 0.209118 0.534529 C\n0.371823 0.465471 0.790882 C\n0.628177 0.534529 0.209118 C\n0.922347 0.912753 0.242552 C\n0.077653 0.087247 0.757448 C\n0.422347 0.242552 0.912753 C\n0.577653 0.757448 0.087247 C\n",
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{
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"structure_string": "Ta1 Mn1 As1\n1.0\n0.000000 3.031442 3.031442\n3.031442 0.000000 3.031442\n3.031442 3.031442 0.000000\nTa Mn As\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 As\n",
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"id": "mp-1185161",
"created_at": "2022-09-04T14:47:08.750272Z",
"structure_string": "La6 Ti2\n1.0\n3.584170 -6.207965 0.000000\n3.584170 6.207965 0.000000\n0.000000 0.000000 5.677731\nLa Ti\n6 2\ndirect\n0.176220 0.352440 0.250000 La\n0.647560 0.823780 0.250000 La\n0.176220 0.823780 0.250000 La\n0.823780 0.647560 0.750000 La\n0.352440 0.176220 0.750000 La\n0.823780 0.176220 0.750000 La\n0.333333 0.666667 0.750000 Ti\n0.666667 0.333333 0.250000 Ti\n",
"nsites": 8,
"nelements": 2,
"elements": [
"La",
"Ti"
],
"chemical_system": "La-Ti",
"density": 6.106609120513108,
"density_atomic": 0.03166265424995554,
"volume": 252.66359341972202,
"volume_molar": 19.019696556262197,
"formula_full": "La6 Ti2",
"formula_reduced": "La3Ti",
"formula_anonymous": "AB3",
"energy": -43.4342013,
"energy_per_atom": -5.4292751625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.4342013,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.119479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.220000Z",
"spacegroup": 194
},
{
"id": "mp-1519259",
"created_at": "2022-09-04T14:47:08.774786Z",
"structure_string": "Ca1 Eu1 Nb1 Zn1 O6\n1.0\n-0.000000 -4.004788 -4.004788\n4.004788 -0.000000 -4.004788\n4.004788 -4.004788 -0.000000\nCa Eu Nb Zn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Eu\n-0.000000 -0.000000 -0.000000 Nb\n0.500000 0.500000 0.500000 Zn\n0.752087 0.247913 0.247913 O\n0.247913 0.752087 0.752087 O\n0.752087 0.247913 0.752087 O\n0.247913 0.752087 0.247913 O\n0.752087 0.752087 0.247913 O\n0.247913 0.247913 0.752087 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"Eu",
"Nb",
"Zn",
"O"
],
"chemical_system": "Ca-Eu-Nb-O-Zn",
"density": 5.76978627108875,
"density_atomic": 0.07784512341672026,
"volume": 128.4601984181852,
"volume_molar": 7.736053969318406,
"formula_full": "Ca1 Eu1 Nb1 Zn1 O6",
"formula_reduced": "CaEuNbZnO6",
"formula_anonymous": "ABCDE6",
"energy": -81.10702715,
"energy_per_atom": -8.110702714999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.98502715,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0528268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.649000Z",
"spacegroup": 216
}
]
}