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{
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{
"id": "mp-1094340",
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"structure_string": "Mg1 Ti5\n1.0\n1.456678 -7.658583 0.000000\n1.456678 7.658583 0.000000\n0.000000 0.000000 4.820528\nMg Ti\n1 5\ndirect\n0.775966 0.224034 0.500000 Mg\n0.000323 0.999677 0.000000 Ti\n0.337841 0.662159 0.000000 Ti\n0.662070 0.337930 0.000000 Ti\n0.108480 0.891520 0.500000 Ti\n0.448653 0.551347 0.500000 Ti\n",
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{
"id": "mp-1018022",
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"structure_string": "Nb1 In1 S2\n1.0\n1.668001 -2.889062 0.000000\n1.668001 2.889062 0.000000\n0.000000 0.000000 8.836528\nNb In S\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Nb\n0.666667 0.333333 0.000000 In\n0.666667 0.333333 0.678497 S\n0.666667 0.333333 0.321503 S\n",
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{
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{
"id": "mp-1304724",
"created_at": "2022-09-04T14:40:25.766137Z",
"structure_string": "Li6 Nb2 V6 O16\n1.0\n1.723315 -2.663515 -5.209342\n3.583063 4.224663 2.595589\n1.723434 -8.989477 5.200451\nLi Nb V O\n6 2 6 16\ndirect\n0.251935 0.504625 0.256365 Li\n0.744856 0.497345 0.743768 Li\n0.501037 0.505343 0.500920 Li\n0.996015 0.495736 0.999065 Li\n0.992867 0.500537 0.501462 Li\n0.506001 0.501129 0.000771 Li\n0.492748 0.005499 0.504396 Nb\n0.004982 0.995283 0.996191 Nb\n0.505520 0.000252 0.999576 V\n0.988885 0.994432 0.493022 V\n0.756103 0.998259 0.254389 V\n0.247309 0.997984 0.752560 V\n0.254824 0.004356 0.249763 V\n0.750485 0.998384 0.749426 V\n0.396575 0.790222 0.131965 O\n0.874450 0.776168 0.630770 O\n0.622264 0.221600 0.875314 O\n0.121578 0.229131 0.362974 O\n0.896343 0.778205 0.123633 O\n0.394560 0.775686 0.623105 O\n0.104576 0.227975 0.880050 O\n0.611812 0.223923 0.377673 O\n0.150104 0.775801 0.376727 O\n0.649288 0.772293 0.884205 O\n0.614023 0.772708 0.378365 O\n0.132961 0.768827 0.888467 O\n0.845191 0.226938 0.617972 O\n0.356803 0.223726 0.114719 O\n0.368927 0.226553 0.615747 O\n0.866980 0.211083 0.116643 O\n",
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"formula_full": "Li6 Nb2 V6 O16",
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{
"id": "mp-1175791",
"created_at": "2022-09-04T14:40:25.768451Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.920904 0.000000 0.000000\n2.769734 7.178761 0.000000\n2.874456 2.456743 6.744345\nLi Mn Co O\n9 2 5 16\ndirect\n0.382040 0.616577 0.126869 Li\n0.241089 0.249159 0.258111 Li\n0.629359 0.373292 0.879126 Li\n0.500443 0.004392 0.996693 Li\n0.873631 0.129468 0.614209 Li\n0.753018 0.747060 0.746877 Li\n0.110668 0.883408 0.379779 Li\n0.003596 0.497813 0.501235 Li\n0.750567 0.248752 0.250848 Li\n0.996850 0.002062 0.001436 Mn\n0.877303 0.620809 0.126939 Mn\n0.627452 0.877070 0.373742 Co\n0.508582 0.490887 0.499326 Co\n0.384538 0.127574 0.615197 Co\n0.247907 0.754784 0.740893 Co\n0.120552 0.371716 0.882368 Co\n0.005997 0.756261 0.226810 O\n0.868284 0.395501 0.363845 O\n0.223544 0.510458 0.003001 O\n0.123090 0.125157 0.104236 O\n0.488857 0.256696 0.747560 O\n0.342546 0.892117 0.866533 O\n0.726040 0.991218 0.500590 O\n0.604300 0.639153 0.611895 O\n0.764115 0.511171 0.004610 O\n0.657580 0.100176 0.130332 O\n0.000144 0.236409 0.767821 O\n0.887026 0.867159 0.891230 O\n0.250014 0.995515 0.503707 O\n0.135970 0.614143 0.638246 O\n0.540481 0.742347 0.250130 O\n0.374419 0.371699 0.395798 O\n",
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{
"id": "mp-552191",
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"structure_string": "Ba2 Tb1 Bi1 O6\n1.0\n3.082625 5.333986 0.000000\n-3.082625 5.333986 0.000000\n0.000000 3.579774 5.051005\nBa Tb Bi O\n2 1 1 6\ndirect\n0.750956 0.750956 0.245911 Ba\n0.249044 0.249044 0.754089 Ba\n0.000000 0.000000 0.500000 Tb\n0.500000 0.500000 0.000000 Bi\n0.716150 0.227312 0.785539 O\n0.772688 0.283850 0.214461 O\n0.227312 0.716150 0.785539 O\n0.743105 0.743105 0.703564 O\n0.256895 0.256895 0.296436 O\n0.283850 0.772688 0.214461 O\n",
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"formula_full": "Ba2 Tb1 Bi1 O6",
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{
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"structure_string": "K2 Ba1 Li1 Co1 N6 O12\n1.0\n6.823073 0.480047 -3.144920\n-2.210621 6.685867 -3.878353\n0.466199 -0.222165 7.269569\nK Ba Li Co N O\n2 1 1 1 6 12\ndirect\n0.365438 0.829821 0.619769 K\n0.722128 0.256570 0.469820 K\n0.463443 0.493556 0.982361 Ba\n0.949686 0.538107 0.173496 Li\n0.985168 0.997535 0.992518 Co\n0.195845 0.825445 0.016234 N\n0.774501 0.161413 0.964473 N\n0.164436 0.208342 0.395297 N\n0.852753 0.789469 0.602834 N\n0.164706 0.207580 0.005880 N\n0.808054 0.806531 0.014142 N\n0.669038 0.149119 0.773992 O\n0.790856 0.327923 0.156322 O\n0.224782 0.701956 0.834429 O\n0.281595 0.817456 0.196607 O\n0.316735 0.167261 0.970788 O\n0.676943 0.688082 0.493104 O\n0.822508 0.626521 0.955709 O\n0.667104 0.860621 0.070232 O\n0.940981 0.765575 0.474233 O\n0.340014 0.302119 0.481236 O\n0.107765 0.221176 0.545345 O\n0.153021 0.391757 0.086179 O\n",
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{
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"structure_string": "K1 Zr4 Bi1 O12\n1.0\n0.000000 -4.084668 -4.032125\n0.000000 -4.084668 4.032125\n-8.422348 0.000000 0.000000\nK Zr Bi O\n1 4 1 12\ndirect\n0.026022 0.973978 0.500000 K\n0.506924 0.013038 0.254868 Zr\n0.506924 0.013038 0.745132 Zr\n0.986962 0.493076 0.745132 Zr\n0.986962 0.493076 0.254868 Zr\n0.449454 0.550546 -0.000000 Bi\n0.194656 0.195042 0.257129 O\n0.804958 0.805344 0.257129 O\n0.804958 0.805344 0.742871 O\n0.194656 0.195042 0.742871 O\n0.307614 0.692386 0.235571 O\n0.666520 0.333480 0.169263 O\n0.666520 0.333480 0.830737 O\n0.307614 0.692386 0.764429 O\n0.522181 0.912781 -0.000000 O\n0.525998 0.031644 0.500000 O\n0.087219 0.477819 -0.000000 O\n0.968356 0.474002 0.500000 O\n",
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{
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"structure_string": "Mg12 Ga2 Fe2\n1.0\n4.868646 0.000000 0.000000\n0.000000 6.088410 0.000000\n0.000000 0.000000 10.585004\nMg Ga Fe\n12 2 2\ndirect\n0.500000 0.248655 0.416867 Mg\n0.500000 0.751345 0.416867 Mg\n0.000000 0.758645 0.087653 Mg\n0.000000 0.241355 0.087653 Mg\n0.000000 0.000000 0.324958 Mg\n0.000000 0.500000 0.330616 Mg\n0.500000 0.748655 0.916867 Mg\n0.500000 0.251345 0.916867 Mg\n0.000000 0.258645 0.587653 Mg\n0.000000 0.741355 0.587653 Mg\n0.000000 0.500000 0.824958 Mg\n0.000000 0.000000 0.830616 Mg\n0.500000 0.500000 0.167871 Ga\n0.500000 0.000000 0.667871 Ga\n0.500000 0.000000 0.167511 Fe\n0.500000 0.500000 0.667511 Fe\n",
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{
"id": "mp-1522637",
"created_at": "2022-09-04T14:40:25.670474Z",
"structure_string": "Sm1 Eu1 Fe2 O6\n1.0\n3.926501 0.000000 0.000000\n0.000000 3.926501 0.000000\n0.000000 -0.000000 7.861812\nSm Eu Fe O\n1 1 2 6\ndirect\n-0.000000 -0.000000 0.000000 Sm\n-0.000000 -0.000000 0.500000 Eu\n0.500000 0.500000 0.249743 Fe\n0.500000 0.500000 0.750257 Fe\n0.500000 0.000000 0.238868 O\n0.500000 -0.000000 0.761132 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.500000 0.238868 O\n-0.000000 0.500000 0.761132 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sm",
"Eu",
"Fe",
"O"
],
"chemical_system": "Eu-Fe-O-Sm",
"density": 6.987053209118029,
"density_atomic": 0.08250227434079657,
"volume": 121.2087797566945,
"volume_molar": 7.299363330426528,
"formula_full": "Sm1 Eu1 Fe2 O6",
"formula_reduced": "SmEu(FeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -86.24460833,
"energy_per_atom": -8.624460833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.61060833,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.075000Z",
"spacegroup": 123
},
{
"id": "mp-569756",
"created_at": "2022-09-04T14:40:25.677195Z",
"structure_string": "Ti6 Cl18\n1.0\n3.060997 -5.301803 0.000000\n3.060997 5.301803 0.000000\n0.000000 0.000000 19.635062\nTi Cl\n6 18\ndirect\n0.446565 0.553435 0.333333 Ti\n0.108902 0.891098 0.333333 Ti\n0.108902 0.217805 0.666667 Ti\n0.446565 0.893130 0.666667 Ti\n0.106870 0.553435 0.000000 Ti\n0.782195 0.891098 0.000000 Ti\n0.135396 0.579763 0.262108 Cl\n0.444366 0.864604 0.928775 Cl\n0.777154 0.198389 0.594355 Cl\n0.421235 0.198389 0.738978 Cl\n0.135396 0.555634 0.737892 Cl\n0.420237 0.864604 0.404559 Cl\n0.777154 0.578765 0.405645 Cl\n0.801611 0.222846 0.072312 Cl\n0.444366 0.579763 0.071225 Cl\n0.778437 0.912526 0.738765 Cl\n0.087474 0.865910 0.072099 Cl\n0.134090 0.221563 0.405432 Cl\n0.420237 0.555634 0.595441 Cl\n0.801611 0.578765 0.927688 Cl\n0.134090 0.912526 0.594568 Cl\n0.421235 0.222846 0.261022 Cl\n0.087474 0.221563 0.927901 Cl\n0.778437 0.865910 0.261235 Cl\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ti",
"Cl"
],
"chemical_system": "Cl-Ti",
"density": 2.4110664485959585,
"density_atomic": 0.03765845328330085,
"volume": 637.3071092285802,
"volume_molar": 15.991471329680019,
"formula_full": "Ti6 Cl18",
"formula_reduced": "TiCl3",
"formula_anonymous": "AB3",
"energy": -129.72088952,
"energy_per_atom": -5.4050370633333324,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.66888952,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0048705,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.429000Z",
"spacegroup": 151
}
]
}