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{
"id": "mp-21383",
"created_at": "2022-09-04T14:40:21.657023Z",
"structure_string": "Eu1 Si2 Rh2\n1.0\n-2.073562 2.073562 5.165543\n2.073562 -2.073562 5.165543\n2.073562 2.073562 -5.165543\nEu Si Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.629415 0.629415 0.000000 Si\n0.370585 0.370585 0.000000 Si\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
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"formula_full": "Eu1 Si2 Rh2",
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{
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"created_at": "2022-09-04T14:40:18.929304Z",
"structure_string": "Sr1 Mg6 B1\n1.0\n3.121755 -7.819235 0.000000\n3.121755 7.819235 0.000000\n0.000000 0.000000 3.979977\nSr Mg B\n1 6 1\ndirect\n0.224207 0.775793 0.000000 Sr\n0.187571 0.361933 0.000000 Mg\n0.638067 0.812429 0.000000 Mg\n0.649465 0.350535 0.000000 Mg\n0.292136 0.201026 0.500000 Mg\n0.798974 0.707864 0.500000 Mg\n0.806945 0.193055 0.500000 Mg\n0.402636 0.597364 0.500000 B\n",
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"elements": [
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"volume": 194.30037537324895,
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"formula_full": "Sr1 Mg6 B1",
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},
{
"id": "mp-1173241",
"created_at": "2022-09-04T14:40:22.456807Z",
"structure_string": "Sr6 La14 Ga2 Co18 O60\n1.0\n4.761814 -0.006807 2.679670\n1.567470 4.496437 2.679670\n-0.225370 -0.159865 54.675131\nSr La Ga Co O\n6 14 2 18 60\ndirect\n0.245904 0.248250 0.025659 Sr\n0.251074 0.248403 0.124851 Sr\n0.249724 0.248009 0.225300 Sr\n0.251991 0.250276 0.324700 Sr\n0.251597 0.248926 0.425149 Sr\n0.251750 0.254096 0.524341 Sr\n0.749672 0.747965 0.074952 La\n0.752123 0.748800 0.175273 La\n0.753795 0.746205 0.275000 La\n0.751200 0.747877 0.374727 La\n0.247970 0.253154 0.624161 La\n0.752035 0.750328 0.475048 La\n0.252671 0.249487 0.724723 La\n0.750875 0.757031 0.573897 La\n0.250513 0.247329 0.825277 La\n0.746296 0.750960 0.674957 La\n0.246846 0.252030 0.925839 La\n0.753839 0.746161 0.775000 La\n0.749040 0.753704 0.875043 La\n0.742969 0.749125 0.976103 La\n0.499358 0.495823 0.250727 Ga\n0.004177 0.000642 0.299273 Ga\n-0.001755 0.996505 0.000614 Co\n0.001315 0.998483 0.099992 Co\n0.994536 -0.001856 0.200551 Co\n0.498664 0.498647 0.050251 Co\n0.499958 0.499881 0.150217 Co\n0.000119 0.000042 0.399783 Co\n0.501856 0.505464 0.349449 Co\n0.501517 0.498685 0.450008 Co\n0.503495 0.501755 0.549386 Co\n0.001353 0.001336 0.499749 Co\n0.003314 0.997770 0.799959 Co\n0.497667 0.500887 0.649876 Co\n0.992741 0.002505 0.600254 Co\n-0.000887 0.002333 0.900124 Co\n0.502230 0.496686 0.750041 Co\n-0.000626 -0.000004 0.699943 Co\n0.500004 0.500626 0.850057 Co\n0.497495 0.507259 0.949746 Co\n0.201090 0.739145 0.031018 O\n0.313094 0.200972 0.074107 O\n0.243283 0.721506 0.079133 O\n0.758443 0.291364 0.019167 O\n0.195442 0.744845 0.130583 O\n0.702076 0.785345 0.024908 O\n0.313220 0.217934 0.172886 O\n0.788492 0.260521 0.069710 O\n0.254905 0.719464 0.178663 O\n0.759927 0.288384 0.118586 O\n0.199591 0.754126 0.229179 O\n0.704700 0.771955 0.125207 O\n0.314109 0.185891 0.275000 O\n0.797094 0.248421 0.170336 O\n0.240920 0.706637 0.279347 O\n0.758452 0.302017 0.218149 O\n0.197983 0.741548 0.331851 O\n0.709540 0.789979 0.223674 O\n0.282066 0.186780 0.377114 O\n0.793363 0.259080 0.270653 O\n0.251579 0.702906 0.379664 O\n0.745874 0.300409 0.320821 O\n0.211616 0.740073 0.431414 O\n0.710021 0.790460 0.326326 O\n0.299028 0.186906 0.475893 O\n0.780536 0.245095 0.371337 O\n0.239479 0.711508 0.480290 O\n0.755155 0.304558 0.419417 O\n0.208636 0.741557 0.530833 O\n0.728045 0.795300 0.424793 O\n0.297919 0.188396 0.576948 O\n0.778494 0.256717 0.470867 O\n0.230424 0.702890 0.581246 O\n0.760855 0.298910 0.518982 O\n0.182101 0.750199 0.631019 O\n0.714655 0.797924 0.525092 O\n0.307034 0.186517 0.675582 O\n0.777156 0.259483 0.570864 O\n0.248752 0.691157 0.681430 O\n0.746447 0.309038 0.618705 O\n0.189405 0.753194 0.730772 O\n0.691417 0.812149 0.625019 O\n0.312137 0.187863 0.775000 O\n0.811941 0.245540 0.669183 O\n0.254727 0.684499 0.781220 O\n0.750226 0.308061 0.718631 O\n0.191939 0.749774 0.831369 O\n0.691705 0.810446 0.724781 O\n0.313483 0.192966 0.874418 O\n0.815501 0.245273 0.768780 O\n0.254460 0.688059 0.880817 O\n0.746806 0.310595 0.819228 O\n0.190962 0.753553 0.931295 O\n0.689554 0.808295 0.825219 O\n0.311604 0.202081 0.973052 O\n0.808843 0.251248 0.868570 O\n0.240517 0.722844 0.979136 O\n0.749801 0.317899 0.918981 O\n0.687851 0.808583 0.924981 O\n0.797110 0.269576 0.968754 O\n",
"nsites": 100,
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"elements": [
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"La",
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"O"
],
"chemical_system": "Co-Ga-La-O-Sr",
"density": 6.542239337324168,
"density_atomic": 0.08508238973328094,
"volume": 1175.331350159337,
"volume_molar": 7.078010830300376,
"formula_full": "Sr6 La14 Ga2 Co18 O60",
"formula_reduced": "Sr3La7Ga(Co3O10)3",
"formula_anonymous": "AB3C7D9E30",
"energy": -754.5701863300001,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:52.327000Z",
"spacegroup": 5
},
{
"id": "mp-1245849",
"created_at": "2022-09-04T14:40:09.308374Z",
"structure_string": "Mn4 Ni8 N8\n1.0\n5.048124 0.000000 0.000000\n0.000000 2.813665 0.000000\n0.000000 0.000000 13.952633\nMn Ni N\n4 8 8\ndirect\n0.376979 0.250000 0.197480 Mn\n0.876979 0.250000 0.302520 Mn\n0.623021 0.750000 0.802520 Mn\n0.123021 0.750000 0.697480 Mn\n0.704271 0.250000 0.967207 Ni\n0.204271 0.250000 0.532793 Ni\n0.295729 0.750000 0.032793 Ni\n0.795729 0.750000 0.467207 Ni\n0.185652 0.250000 0.867016 Ni\n0.685652 0.250000 0.632984 Ni\n0.814348 0.750000 0.132984 Ni\n0.314348 0.750000 0.367016 Ni\n0.527239 0.250000 0.314674 N\n0.027239 0.250000 0.185326 N\n0.472761 0.750000 0.685326 N\n0.972761 0.750000 0.814674 N\n0.554367 0.250000 0.089859 N\n0.054367 0.250000 0.410141 N\n0.445633 0.750000 0.910141 N\n0.945633 0.750000 0.589859 N\n",
"nsites": 20,
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"elements": [
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"N"
],
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"density": 6.714510854680947,
"density_atomic": 0.10091864764865616,
"volume": 198.17942933231848,
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"formula_full": "Mn4 Ni8 N8",
"formula_reduced": "Mn(NiN)2",
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"energy": -149.22194591000002,
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"spacegroup": 62
},
{
"id": "mp-864659",
"created_at": "2022-09-04T14:40:35.117822Z",
"structure_string": "Nd2 Ni1 Ir1\n1.0\n0.000000 3.539704 3.539704\n3.539704 0.000000 3.539704\n3.539704 3.539704 0.000000\nNd Ni Ir\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Nd\n0.250000 0.250000 0.250000 Nd\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
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"elements": [
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],
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"density": 10.097751883329808,
"density_atomic": 0.04509507938679517,
"volume": 88.70147373931196,
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"formula_full": "Nd2 Ni1 Ir1",
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"formula_anonymous": "ABC2",
"energy": -25.9322559,
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"updated_at": "2021-11-28T01:34:52.329000Z",
"spacegroup": 225
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{
"id": "mp-541958",
"created_at": "2022-09-04T14:40:16.743175Z",
"structure_string": "Pr2 Mo12 O24\n1.0\n-5.049628 5.049628 4.371429\n5.049628 -5.049628 4.371429\n5.049628 5.049628 -4.371429\nPr Mo O\n2 12 24\ndirect\n0.792773 0.792773 0.000000 Pr\n0.207227 0.207227 0.000000 Pr\n0.473231 0.997038 0.151448 Mo\n0.321783 0.473231 0.476194 Mo\n0.997038 0.845589 0.523806 Mo\n0.845589 0.321783 0.848552 Mo\n0.526769 0.002962 0.848552 Mo\n0.678217 0.526769 0.523806 Mo\n0.002962 0.154411 0.476194 Mo\n0.154411 0.678217 0.151448 Mo\n0.816399 0.336600 0.152999 Mo\n0.663400 0.816399 0.479798 Mo\n0.336600 0.183601 0.520202 Mo\n0.183601 0.663400 0.847001 Mo\n0.835856 0.123647 0.626448 O\n0.209408 0.835856 0.712209 O\n0.123647 0.497199 0.287791 O\n0.497199 0.209408 0.373552 O\n0.164144 0.876353 0.373552 O\n0.790592 0.164144 0.287791 O\n0.876353 0.502801 0.712209 O\n0.502801 0.790592 0.626448 O\n0.792109 0.836364 0.297618 O\n0.494491 0.792109 0.955744 O\n0.836364 0.538746 0.044256 O\n0.538746 0.494491 0.702382 O\n0.207891 0.163636 0.702382 O\n0.505509 0.207891 0.044256 O\n0.163636 0.461254 0.955744 O\n0.461254 0.505509 0.297618 O\n0.163963 0.460800 0.624763 O\n0.539200 0.163963 0.703163 O\n0.460800 0.836037 0.296837 O\n0.836037 0.539200 0.375237 O\n0.842671 0.123511 0.966182 O\n0.876489 0.842671 0.719160 O\n0.123511 0.157329 0.280840 O\n0.157329 0.876489 0.033818 O\n",
"nsites": 38,
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"elements": [
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"volume": 445.8637773775882,
"volume_molar": 7.065932703034579,
"formula_full": "Pr2 Mo12 O24",
"formula_reduced": "Pr(MoO2)6",
"formula_anonymous": "AB6C12",
"energy": -329.91361119,
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"updated_at": "2021-11-28T01:34:52.331000Z",
"spacegroup": 87
},
{
"id": "mp-1223093",
"created_at": "2022-09-04T14:40:17.389354Z",
"structure_string": "La4 Mn1 Ni3 O12\n1.0\n5.454765 0.000000 0.000000\n-2.622476 4.785445 0.000000\n-2.618794 -1.676925 9.050873\nLa Mn Ni O\n4 1 3 12\ndirect\n0.252032 0.627131 0.879092 La\n0.247131 0.124001 0.371314 La\n0.752869 0.875999 0.628686 La\n0.747968 0.372869 0.120908 La\n0.000000 0.500000 0.500000 Mn\n0.497619 0.248447 0.748774 Ni\n0.502381 0.751553 0.251226 Ni\n0.000000 0.000000 0.000000 Ni\n0.817425 0.186589 0.878461 O\n0.824213 0.690979 0.380935 O\n0.688052 0.347886 0.587505 O\n0.693906 0.848872 0.091746 O\n0.239179 0.830183 0.655565 O\n0.243289 0.337515 0.153402 O\n0.306094 0.151128 0.908254 O\n0.311948 0.652114 0.412495 O\n0.756711 0.662485 0.846598 O\n0.760821 0.169817 0.344435 O\n0.175787 0.309021 0.619065 O\n0.182575 0.813411 0.121539 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.878283548316191,
"density_atomic": 0.08465276544720161,
"volume": 236.25926328979895,
"volume_molar": 7.11393269692535,
"formula_full": "La4 Mn1 Ni3 O12",
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"formula_anonymous": "AB3C4D12",
"energy": -158.52867884,
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"updated_at": "2021-11-28T01:34:52.331000Z",
"spacegroup": 2
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{
"id": "mp-759124",
"created_at": "2022-09-04T14:40:21.495588Z",
"structure_string": "Li6 Co4 Si4 O16\n1.0\n5.108456 0.000000 0.000000\n0.000000 6.408279 0.000000\n0.000000 0.007830 10.731885\nLi Co Si O\n6 4 4 16\ndirect\n0.949143 0.127123 0.094177 Li\n0.947452 0.385684 0.327510 Li\n0.443969 0.632618 0.407911 Li\n0.050857 0.127123 0.594177 Li\n0.052548 0.385684 0.827510 Li\n0.556031 0.632618 0.907911 Li\n0.939048 0.640919 0.090995 Co\n0.438090 0.132252 0.412259 Co\n0.060952 0.640919 0.590995 Co\n0.561910 0.132252 0.912259 Co\n0.435678 0.381530 0.156921 Si\n0.938099 0.883024 0.338993 Si\n0.564322 0.381530 0.656921 Si\n0.061901 0.883024 0.838993 Si\n0.558191 0.584268 0.088695 O\n0.545490 0.171891 0.082030 O\n0.114286 0.383961 0.157260 O\n0.003582 0.885553 0.191707 O\n0.538348 0.360984 0.306038 O\n0.618531 0.896696 0.365016 O\n0.042896 0.666605 0.404578 O\n0.064338 0.100831 0.403231 O\n0.441809 0.584268 0.588695 O\n0.454510 0.171891 0.582030 O\n0.885714 0.383961 0.657260 O\n0.996418 0.885553 0.691707 O\n0.461652 0.360984 0.806038 O\n0.381469 0.896696 0.865016 O\n0.957104 0.666605 0.904578 O\n0.935662 0.100831 0.903231 O\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Co-Li-O-Si",
"density": 3.051970451353168,
"density_atomic": 0.08539140824429137,
"volume": 351.3234014618277,
"volume_molar": 7.052396586283722,
"formula_full": "Li6 Co4 Si4 O16",
"formula_reduced": "Li3Co2(SiO4)2",
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"energy": -212.91032808,
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"spacegroup": 7
},
{
"id": "mp-1026608",
"created_at": "2022-09-04T14:40:31.652524Z",
"structure_string": "Rb1 Mg14 Bi1\n1.0\n6.569803 0.000000 0.000000\n-3.284901 5.689615 -0.000000\n0.000000 0.000000 10.916809\nRb Mg Bi\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Rb\n0.171338 0.835668 0.125000 Mg\n0.163236 0.831618 0.625000 Mg\n0.664332 0.328662 0.125000 Mg\n0.668382 0.336764 0.625000 Mg\n0.664332 0.835668 0.125000 Mg\n0.668382 0.831618 0.625000 Mg\n0.339034 0.160966 0.381746 Mg\n0.339034 0.160966 0.868254 Mg\n0.339034 0.678070 0.381746 Mg\n0.339034 0.678070 0.868254 Mg\n0.821930 0.160966 0.381746 Mg\n0.821930 0.160966 0.868254 Mg\n0.833333 0.666667 0.370618 Mg\n0.833333 0.666667 0.879382 Mg\n0.166667 0.333333 0.625000 Bi\n",
"nsites": 16,
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"elements": [
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],
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