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{
"id": "mp-1111123",
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{
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"formula_full": "Li2 Nb2 P8 O24",
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{
"id": "mp-1209919",
"created_at": "2022-09-04T14:47:09.432486Z",
"structure_string": "Ni2 Se2 O10\n1.0\n4.060182 3.555730 0.000000\n-4.060182 3.555730 0.000000\n0.000000 2.908351 6.254018\nNi Se O\n2 2 10\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.332389 0.667611 0.750000 Se\n0.667611 0.332389 0.250000 Se\n0.262554 0.362660 0.921965 O\n0.737446 0.637340 0.078035 O\n0.637340 0.737446 0.578035 O\n0.362660 0.262554 0.421965 O\n0.319556 0.889660 0.881637 O\n0.680444 0.110340 0.118363 O\n0.110340 0.680444 0.618363 O\n0.889660 0.319556 0.381637 O\n0.915357 0.084643 0.750000 O\n0.084643 0.915357 0.250000 O\n",
"nsites": 14,
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{
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{
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"structure_string": "Yb1 Pt3\n1.0\n4.069387 0.000000 0.000000\n0.000000 4.069387 0.000000\n0.000000 0.000000 4.069387\nYb Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n",
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"spacegroup": 221
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{
"id": "mp-1039227",
"created_at": "2022-09-04T14:47:09.461515Z",
"structure_string": "Ca4 Mg2\n1.0\n1.886873 -3.268159 0.000000\n1.886873 3.268159 0.000000\n0.000000 0.000000 17.610220\nCa Mg\n4 2\ndirect\n0.333333 0.666667 0.907673 Ca\n0.333333 0.666667 0.592327 Ca\n0.666667 0.333333 0.407673 Ca\n0.666667 0.333333 0.092327 Ca\n0.666667 0.333333 0.750000 Mg\n0.333333 0.666667 0.250000 Mg\n",
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{
"id": "mp-1041040",
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"structure_string": "Ca4 P8 W8 O32\n1.0\n2.557494 9.385306 0.000000\n-2.557494 9.385306 0.000000\n0.000000 7.817323 15.072048\nCa P W O\n4 8 8 32\ndirect\n0.161358 0.532967 0.130387 Ca\n0.467033 0.838642 0.369613 Ca\n0.532967 0.161358 0.630387 Ca\n0.838642 0.467033 0.869613 Ca\n0.483508 0.938267 0.144881 P\n0.771008 0.268436 0.393118 P\n0.516492 0.061733 0.855119 P\n0.268436 0.771008 0.893118 P\n0.938267 0.483508 0.644881 P\n0.061733 0.516492 0.355119 P\n0.228992 0.731564 0.606882 P\n0.731564 0.228992 0.106882 P\n0.299312 0.922580 0.026998 W\n0.077420 0.700688 0.473002 W\n0.700688 0.077420 0.973002 W\n0.000000 0.500000 0.000000 W\n0.922580 0.299312 0.526998 W\n0.736789 0.263211 0.750000 W\n0.263211 0.736789 0.250000 W\n0.500000 0.000000 0.500000 W\n0.201037 0.324039 0.877699 O\n0.697940 0.104761 0.098483 O\n0.324039 0.201037 0.377699 O\n0.649694 0.248445 0.484238 O\n0.628402 0.823725 0.935698 O\n0.562946 0.513317 0.325528 O\n0.751555 0.350306 0.015762 O\n0.989694 0.011276 0.856054 O\n0.350306 0.751555 0.515762 O\n0.895239 0.302060 0.401517 O\n0.634994 0.113103 0.851385 O\n0.035349 0.386646 0.728644 O\n0.302060 0.895239 0.901517 O\n0.011276 0.989694 0.356054 O\n0.798963 0.675961 0.122301 O\n0.365006 0.886897 0.148615 O\n0.386646 0.035349 0.228644 O\n0.248445 0.649694 0.984238 O\n0.113103 0.634994 0.351385 O\n0.964651 0.613354 0.271356 O\n0.988724 0.010306 0.643946 O\n0.823725 0.628402 0.435698 O\n0.010306 0.988724 0.143946 O\n0.513317 0.562946 0.825528 O\n0.104761 0.697940 0.598483 O\n0.675961 0.798963 0.622301 O\n0.613354 0.964651 0.771356 O\n0.176275 0.371598 0.564302 O\n0.371598 0.176275 0.064302 O\n0.486683 0.437054 0.174472 O\n0.437054 0.486683 0.674472 O\n0.886897 0.365006 0.648615 O\n",
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{
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"structure_string": "Li9 Mn12 Cu3 O32\n1.0\n5.850679 -5.873671 0.000000\n5.850679 5.873671 0.000000\n-0.046076 0.000000 8.290255\nLi Mn Cu O\n9 12 3 32\ndirect\n0.995963 0.995963 0.995963 Li\n0.622895 0.877287 0.121818 Li\n0.753783 0.753783 0.753783 Li\n0.249061 0.747572 0.246328 Li\n0.121818 0.622895 0.877287 Li\n0.375167 0.375167 0.375167 Li\n0.246328 0.249061 0.747572 Li\n0.747572 0.246328 0.249061 Li\n0.877287 0.121818 0.622895 Li\n0.370851 0.878693 0.874152 Mn\n0.122171 0.876579 0.623006 Mn\n0.878693 0.874152 0.370851 Mn\n0.375393 0.623892 0.621795 Mn\n0.623892 0.621795 0.375393 Mn\n0.876579 0.623006 0.122171 Mn\n0.621795 0.375393 0.623892 Mn\n0.874152 0.370851 0.878693 Mn\n0.117967 0.375212 0.122753 Mn\n0.623006 0.122171 0.876579 Mn\n0.375212 0.122753 0.117967 Mn\n0.122753 0.117967 0.375212 Mn\n0.487313 0.508757 0.006543 Cu\n0.006543 0.487313 0.508757 Cu\n0.508757 0.006543 0.487313 Cu\n0.601960 0.898746 0.871692 O\n0.368779 0.894385 0.101720 O\n0.111100 0.886706 0.384177 O\n0.898746 0.871692 0.601960 O\n0.140796 0.876543 0.849328 O\n0.361626 0.863048 0.633665 O\n0.646145 0.857948 0.383255 O\n0.876543 0.849328 0.140796 O\n0.383255 0.646145 0.857948 O\n0.146361 0.637447 0.618032 O\n0.863048 0.633665 0.361626 O\n0.637447 0.618032 0.146361 O\n0.397043 0.628255 0.393121 O\n0.613442 0.613442 0.613442 O\n0.871692 0.601960 0.898746 O\n0.102254 0.601548 0.128209 O\n0.393121 0.397043 0.628255 O\n0.628255 0.393121 0.397043 O\n0.886706 0.384177 0.111100 O\n0.101720 0.368779 0.894385 O\n0.857948 0.383255 0.646145 O\n0.633665 0.361626 0.863048 O\n0.349736 0.361429 0.123348 O\n0.123348 0.349736 0.361429 O\n0.618032 0.146361 0.637447 O\n0.849328 0.140796 0.876543 O\n0.137082 0.137082 0.137082 O\n0.361429 0.123348 0.349736 O\n0.601548 0.128209 0.102254 O\n0.384177 0.111100 0.886706 O\n0.128209 0.102254 0.601548 O\n0.894385 0.101720 0.368779 O\n",
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{
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"structure_string": "Li3 Mg1 Ni3 O8\n1.0\n5.786929 0.000000 0.000000\n0.000000 4.918799 0.000000\n0.000000 1.590033 4.841213\nLi Mg Ni O\n3 1 3 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.759210 0.500000 0.500000 Li\n0.240790 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Mg\n0.752687 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.247313 0.000000 0.000000 Ni\n0.500000 0.217607 0.773980 O\n0.500000 0.782393 0.226020 O\n0.762558 0.255752 0.209445 O\n0.762558 0.744248 0.790555 O\n0.000000 0.750419 0.208328 O\n0.000000 0.249581 0.791672 O\n0.237442 0.255752 0.209445 O\n0.237442 0.744248 0.790555 O\n",
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{
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"updated_at": "2021-11-28T01:37:58.665000Z",
"spacegroup": 156
},
{
"id": "mp-1044648",
"created_at": "2022-09-04T14:47:09.462068Z",
"structure_string": "Mg2 Ti4 O8\n1.0\n5.358044 -2.966540 0.000000\n5.358044 2.966540 0.000000\n3.715587 0.000000 4.868615\nMg Ti O\n2 4 8\ndirect\n0.996952 0.996952 0.996952 Mg\n0.630550 0.630550 0.630550 Mg\n0.245554 0.245554 0.245554 Ti\n0.617062 0.136415 0.617062 Ti\n0.617062 0.617062 0.136415 Ti\n0.136415 0.617062 0.617062 Ti\n0.858429 0.383218 0.383218 O\n0.383218 0.383218 0.858429 O\n0.383218 0.858429 0.383218 O\n0.367891 0.367891 0.367891 O\n0.864625 0.864625 0.864625 O\n0.873281 0.402456 0.873281 O\n0.873281 0.873281 0.402456 O\n0.402456 0.873281 0.873281 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Ti",
"density": 3.9490386257591044,
"density_atomic": 0.09045573834471897,
"volume": 154.7718282575641,
"volume_molar": 6.657555253211403,
"formula_full": "Mg2 Ti4 O8",
"formula_reduced": "MgTi2O4",
"formula_anonymous": "AB2C4",
"energy": -119.11335038,
"energy_per_atom": -8.508096455714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.61735038,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.8741789,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.977000Z",
"spacegroup": 160
},
{
"id": "mp-1184094",
"created_at": "2022-09-04T14:47:09.465522Z",
"structure_string": "Dy2 Cu1 Pt1\n1.0\n0.000000 3.479223 3.479223\n3.479223 0.000000 3.479223\n3.479223 3.479223 0.000000\nDy Cu Pt\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Pt\n",
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"nelements": 3,
"elements": [
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"Cu",
"Pt"
],
"chemical_system": "Cu-Dy-Pt",
"density": 11.505616982940463,
"density_atomic": 0.0474879255870045,
"volume": 84.23193792012334,
"volume_molar": 12.68141466606411,
"formula_full": "Dy2 Cu1 Pt1",
"formula_reduced": "Dy2CuPt",
"formula_anonymous": "ABC2",
"energy": -22.43025032,
"energy_per_atom": -5.60756258,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -22.43025032,
"band_gap": 0.0,
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"total_magnetization": 0.0011217,
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"updated_at": "2021-11-28T01:37:54.289000Z",
"spacegroup": 225
}
]
}