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{
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{
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{
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"formula_full": "Si2 Se4",
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},
{
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"created_at": "2022-09-04T14:42:54.321802Z",
"structure_string": "Sm1 In6 Cu6\n1.0\n-2.671874 4.665679 4.733168\n2.671874 -4.665679 4.733168\n2.671874 4.665679 -4.733168\nSm In Cu\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Sm\n0.664012 0.000000 0.664012 In\n0.335988 0.000000 0.335988 In\n0.658367 0.658367 0.000000 In\n0.341633 0.341633 0.000000 In\n0.179202 0.679202 0.500000 In\n0.820798 0.320798 0.500000 In\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.236712 0.500000 0.736712 Cu\n0.763288 0.500000 0.263288 Cu\n",
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"formula_full": "Sm1 In6 Cu6",
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{
"id": "mp-1020611",
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"structure_string": "Sr4 Ge8 B8 O32\n1.0\n8.201501 0.000000 0.000000\n0.000000 8.362639 0.000000\n0.000000 0.000000 9.267221\nSr Ge B O\n4 8 8 32\ndirect\n0.250000 0.887985 0.070324 Sr\n0.250000 0.387985 0.429676 Sr\n0.750000 0.112015 0.929676 Sr\n0.750000 0.612015 0.570324 Sr\n0.946870 0.552613 0.189796 Ge\n0.553130 0.052613 0.310204 Ge\n0.446870 0.447387 0.810204 Ge\n0.053130 0.947387 0.689796 Ge\n0.053130 0.447387 0.810204 Ge\n0.446870 0.947387 0.689796 Ge\n0.553130 0.552613 0.189796 Ge\n0.946870 0.052613 0.310204 Ge\n0.913780 0.740454 0.918145 B\n0.586220 0.240454 0.581855 B\n0.413780 0.259546 0.081855 B\n0.086220 0.759546 0.418145 B\n0.086220 0.259546 0.081855 B\n0.413780 0.759546 0.418145 B\n0.586220 0.740454 0.918145 B\n0.913780 0.240454 0.581855 B\n0.750000 0.807327 0.933813 O\n0.750000 0.307327 0.566187 O\n0.250000 0.192673 0.066187 O\n0.250000 0.692673 0.433813 O\n0.913882 0.607396 0.815000 O\n0.586118 0.107396 0.685000 O\n0.413882 0.392604 0.185000 O\n0.086118 0.892604 0.315000 O\n0.086118 0.392604 0.185000 O\n0.413882 0.892604 0.315000 O\n0.586118 0.607396 0.815000 O\n0.913882 0.107396 0.685000 O\n0.026607 0.874785 0.867685 O\n0.473393 0.374785 0.632315 O\n0.526607 0.125215 0.132315 O\n0.973393 0.625215 0.367685 O\n0.973393 0.125215 0.132315 O\n0.526607 0.625215 0.367685 O\n0.473393 0.874785 0.867685 O\n0.026607 0.374785 0.632315 O\n0.995555 0.696300 0.057908 O\n0.504445 0.196300 0.442092 O\n0.495555 0.303700 0.942092 O\n0.004445 0.803700 0.557908 O\n0.004445 0.303700 0.942092 O\n0.495555 0.803700 0.557908 O\n0.504445 0.696300 0.057908 O\n0.995555 0.196300 0.442092 O\n0.750000 0.469162 0.171712 O\n0.750000 0.969162 0.328288 O\n0.250000 0.530838 0.828288 O\n0.250000 0.030838 0.671712 O\n",
"nsites": 52,
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"elements": [
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"B",
"O"
],
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"density": 3.9973653653290646,
"density_atomic": 0.08181202304033203,
"volume": 635.6033999350539,
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"formula_full": "Sr4 Ge8 B8 O32",
"formula_reduced": "SrGe2(BO4)2",
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"energy": -394.11169012,
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"updated_at": "2021-11-28T01:36:01.220000Z",
"spacegroup": 62
},
{
"id": "mp-33029",
"created_at": "2022-09-04T14:42:54.328213Z",
"structure_string": "Nd2 O3\n1.0\n4.501149 0.000000 0.000000\n0.000000 4.501149 0.000000\n0.000000 0.000000 4.501149\nNd O\n2 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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"volume": 91.1948195742304,
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"formula_full": "Nd2 O3",
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"energy": -38.64379307,
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},
{
"id": "mp-1187406",
"created_at": "2022-09-04T14:42:54.344563Z",
"structure_string": "Th3 Zn1\n1.0\n-2.400223 2.400223 4.980376\n2.400223 -2.400223 4.980376\n2.400223 2.400223 -4.980376\nTh Zn\n3 1\ndirect\n0.750000 0.250000 0.500000 Th\n0.250000 0.750000 0.500000 Th\n0.500000 0.500000 0.000000 Th\n0.000000 0.000000 0.000000 Zn\n",
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{
"id": "mp-1114154",
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"structure_string": "Rb3 Sc1 I6\n1.0\n0.000000 6.364158 6.364158\n6.364158 0.000000 6.364158\n6.364158 6.364158 0.000000\nRb Sc I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.772803 0.227197 0.227197 I\n0.227197 0.227197 0.772803 I\n0.227197 0.772803 0.772803 I\n0.227197 0.772803 0.227197 I\n0.772803 0.227197 0.772803 I\n0.772803 0.772803 0.227197 I\n",
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{
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"created_at": "2022-09-04T14:42:54.384165Z",
"structure_string": "Sr2 Li1 La1 Ta1 O6\n1.0\n-4.803490 -4.801661 0.674564\n-4.128927 0.000000 -4.128927\n-0.001775 -4.126603 -4.127152\nSr Li La Ta O\n2 1 1 1 6\ndirect\n0.866749 0.711492 0.710267 Sr\n0.096526 0.300993 0.301488 Sr\n0.614940 0.127914 0.129232 Li\n0.499985 0.499633 0.500749 La\n0.031945 0.989114 0.989828 Ta\n0.796574 0.749437 0.228546 O\n0.194134 0.267881 0.769293 O\n0.796392 0.226312 0.750984 O\n0.195382 0.768505 0.267609 O\n0.194134 0.768693 0.769293 O\n0.796574 0.225443 0.228546 O\n",
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{
"id": "mp-680388",
"created_at": "2022-09-04T14:42:54.352725Z",
"structure_string": "Zn8 Cu8 Te8 Cl16 O24\n1.0\n7.519243 0.000000 0.000000\n0.000000 10.259241 0.000000\n0.000000 0.000000 15.797162\nZn Cu Te Cl O\n8 8 8 16 24\ndirect\n0.842590 0.491738 0.617564 Zn\n0.842590 0.008262 0.882436 Zn\n0.657410 0.508262 0.117564 Zn\n0.342590 0.491738 0.882436 Zn\n0.157410 0.508262 0.382436 Zn\n0.157410 0.991738 0.117564 Zn\n0.342590 0.008262 0.617564 Zn\n0.657410 0.991738 0.382436 Zn\n0.885777 0.236540 0.453102 Cu\n0.885777 0.263460 0.046898 Cu\n0.385777 0.236540 0.046898 Cu\n0.614223 0.736540 0.546898 Cu\n0.114223 0.736540 0.953102 Cu\n0.385777 0.263460 0.453102 Cu\n0.614223 0.763460 0.953102 Cu\n0.114223 0.763460 0.546898 Cu\n0.699576 0.013235 0.094534 Te\n0.699576 0.486765 0.405466 Te\n0.800424 0.986765 0.594534 Te\n0.199576 0.486765 0.094534 Te\n0.300424 0.986765 0.905466 Te\n0.800424 0.513235 0.905466 Te\n0.199576 0.013235 0.405466 Te\n0.300424 0.513235 0.594534 Te\n0.540353 0.708680 0.124046 Cl\n0.333667 0.422872 0.282637 Cl\n0.459647 0.291320 0.875954 Cl\n0.166333 0.577128 0.782637 Cl\n0.666333 0.577128 0.717363 Cl\n0.166333 0.922872 0.717363 Cl\n0.540353 0.791320 0.375954 Cl\n0.666333 0.922872 0.782637 Cl\n0.459647 0.208680 0.624046 Cl\n0.959647 0.291320 0.624046 Cl\n0.040353 0.708680 0.375954 Cl\n0.040353 0.791320 0.124046 Cl\n0.333667 0.077128 0.217363 Cl\n0.959647 0.208680 0.875954 Cl\n0.833667 0.422872 0.217363 Cl\n0.833667 0.077128 0.282637 Cl\n0.687946 0.942240 0.980421 O\n0.312054 0.442240 0.480421 O\n0.187946 0.942240 0.519579 O\n0.065845 0.584804 0.581594 O\n0.362795 0.810910 0.940346 O\n0.137205 0.310910 0.059654 O\n0.687946 0.557760 0.519579 O\n0.434155 0.084804 0.418406 O\n0.637205 0.189090 0.059654 O\n0.812054 0.057760 0.480421 O\n0.312054 0.057760 0.019579 O\n0.565845 0.584804 0.918406 O\n0.637205 0.310910 0.440346 O\n0.862795 0.689090 0.940346 O\n0.187946 0.557760 0.980421 O\n0.434155 0.415196 0.081594 O\n0.137205 0.189090 0.440346 O\n0.362795 0.689090 0.559654 O\n0.934155 0.084804 0.081594 O\n0.862795 0.810910 0.559654 O\n0.565845 0.915196 0.581594 O\n0.065845 0.915196 0.918406 O\n0.934155 0.415196 0.418406 O\n0.812054 0.442240 0.019579 O\n",
"nsites": 64,
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"volume": 1218.6203437594957,
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"formula_full": "Zn8 Cu8 Te8 Cl16 O24",
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{
"id": "mp-1194768",
"created_at": "2022-09-04T14:42:54.362009Z",
"structure_string": "Tm6 Ge26 Pt8\n1.0\n6.393233 6.422645 0.000000\n-6.393233 6.422645 0.000000\n0.000000 0.082282 9.170302\nTm Ge Pt\n6 26 8\ndirect\n0.000311 0.000370 0.495675 Tm\n0.000370 0.000311 0.995675 Tm\n0.500211 0.255924 0.748553 Tm\n0.255924 0.500211 0.248553 Tm\n0.742241 0.499507 0.245540 Tm\n0.499507 0.742241 0.745540 Tm\n0.504928 0.991633 0.245914 Ge\n0.991633 0.504928 0.745914 Ge\n0.827478 0.855299 0.740270 Ge\n0.855299 0.827478 0.240270 Ge\n0.153280 0.834977 0.244250 Ge\n0.834977 0.153279 0.744250 Ge\n0.495591 0.333300 0.394741 Ge\n0.333300 0.495591 0.894741 Ge\n0.995511 0.610093 0.480532 Ge\n0.610093 0.995511 0.980532 Ge\n0.331881 0.998892 0.892028 Ge\n0.998892 0.331881 0.392028 Ge\n0.733834 0.495952 0.860074 Ge\n0.495952 0.733834 0.360074 Ge\n0.329480 0.997618 0.600091 Ge\n0.997618 0.329480 0.100091 Ge\n0.116042 0.771930 0.746528 Ge\n0.771930 0.116042 0.246528 Ge\n0.002043 0.613870 0.021008 Ge\n0.613870 0.002043 0.521008 Ge\n0.498230 0.330497 0.092506 Ge\n0.330497 0.498230 0.592506 Ge\n0.251355 0.110862 0.247643 Ge\n0.110862 0.251355 0.747643 Ge\n0.654634 0.503781 0.583407 Ge\n0.503781 0.654634 0.083407 Ge\n0.748325 0.249563 0.493628 Pt\n0.249563 0.748325 0.993628 Pt\n0.247807 0.747340 0.495230 Pt\n0.747340 0.247807 0.995230 Pt\n0.244146 0.243214 0.497145 Pt\n0.243214 0.244146 0.997145 Pt\n0.751446 0.749603 0.988634 Pt\n0.749603 0.751446 0.488634 Pt\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Tm",
"Ge",
"Pt"
],
"chemical_system": "Ge-Pt-Tm",
"density": 9.840560790086087,
"density_atomic": 0.05311435440388572,
"volume": 753.0920868554075,
"volume_molar": 11.338066380713526,
"formula_full": "Tm6 Ge26 Pt8",
"formula_reduced": "Tm3Ge13Pt4",
"formula_anonymous": "A3B4C13",
"energy": -215.29131116,
"energy_per_atom": -5.382282779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.29131116,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009119,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.979000Z",
"spacegroup": 9
},
{
"id": "mp-10988",
"created_at": "2022-09-04T14:42:54.362727Z",
"structure_string": "Na1 Yb1 Se2\n1.0\n7.114233 -2.092768 0.000000\n7.114233 2.092768 0.000000\n6.498612 0.000000 3.572120\nNa Yb Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Yb\n0.755570 0.755570 0.755570 Se\n0.244430 0.244430 0.244430 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Yb",
"Se"
],
"chemical_system": "Na-Se-Yb",
"density": 5.5256773786333735,
"density_atomic": 0.037605795927109144,
"volume": 106.36658263404799,
"volume_molar": 16.013863319560215,
"formula_full": "Na1 Yb1 Se2",
"formula_reduced": "NaYbSe2",
"formula_anonymous": "ABC2",
"energy": -15.83470016,
"energy_per_atom": -3.95867504,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.89070016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011462,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.519000Z",
"spacegroup": 166
}
]
}