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{
"id": "mp-1247291",
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"structure_string": "Mg2 V3 In1 S8\n1.0\n6.407406 0.067391 3.817370\n2.202514 6.004222 3.812406\n0.104797 0.067693 7.453564\nMg V In S\n2 3 1 8\ndirect\n0.873474 0.873604 0.873502 Mg\n0.126529 0.126393 0.126512 Mg\n0.500035 0.500006 0.999964 V\n0.999991 0.499978 0.500041 V\n0.499984 0.000009 0.500013 V\n0.499991 0.499989 0.499982 In\n0.738786 0.738395 0.738504 S\n0.250478 0.250632 0.720440 S\n0.250588 0.720433 0.250498 S\n0.720591 0.250662 0.250489 S\n0.749396 0.279555 0.749489 S\n0.279407 0.749338 0.749505 S\n0.261222 0.261624 0.261493 S\n0.749533 0.749378 0.279568 S\n",
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{
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"formula_full": "Mg1 Cu2 Pt1",
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"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "mp-1227039",
"created_at": "2022-09-04T14:43:09.141001Z",
"structure_string": "Ca1 U1 O4\n1.0\n3.718371 0.000000 0.000000\n0.000000 3.718371 0.000000\n0.000000 0.000000 5.480691\nCa U O\n1 1 4\ndirect\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 U\n0.500000 0.000000 0.776962 O\n0.000000 0.500000 0.223038 O\n0.500000 0.000000 0.223038 O\n0.000000 0.500000 0.776962 O\n",
"nsites": 6,
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"elements": [
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],
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"density": 7.496648376596985,
"density_atomic": 0.07917908787760906,
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"formula_full": "Ca1 U1 O4",
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"spacegroup": 123
},
{
"id": "mp-1228225",
"created_at": "2022-09-04T14:43:09.143177Z",
"structure_string": "Ba6 Ta8 Ti2 O30\n1.0\n12.760021 0.000000 0.000000\n0.000000 4.018545 0.000000\n0.000000 0.010590 12.684514\nBa Ta Ti O\n6 8 2 30\ndirect\n0.747571 0.705006 0.494358 Ba\n0.252429 0.705006 0.994358 Ba\n0.572624 0.708474 0.828544 Ba\n0.916676 0.706490 0.173720 Ba\n0.083324 0.706490 0.673720 Ba\n0.427376 0.708474 0.328544 Ba\n0.751284 0.199557 0.004166 Ta\n0.248716 0.199557 0.504166 Ta\n0.823951 0.209440 0.714068 Ta\n0.176049 0.209440 0.214068 Ta\n0.960306 0.208485 0.423546 Ta\n0.535971 0.206754 0.574011 Ta\n0.039694 0.208485 0.923546 Ta\n0.464029 0.206754 0.074011 Ta\n0.670320 0.239895 0.284031 Ti\n0.329680 0.239895 0.784031 Ti\n0.468483 0.198734 0.717023 O\n0.033827 0.200451 0.282518 O\n0.966173 0.200451 0.782518 O\n0.531517 0.198734 0.217023 O\n0.608155 0.194608 0.432750 O\n0.891871 0.197755 0.568259 O\n0.108129 0.197755 0.068259 O\n0.391845 0.194608 0.932750 O\n0.821502 0.195047 0.358765 O\n0.682543 0.198545 0.641116 O\n0.178498 0.195047 0.858765 O\n0.317457 0.198545 0.141116 O\n0.405959 0.191592 0.493956 O\n0.094506 0.189841 0.506619 O\n0.905494 0.189841 0.006619 O\n0.594041 0.191592 0.993956 O\n0.754494 0.187450 0.157519 O\n0.744720 0.190578 0.844303 O\n0.245506 0.187450 0.657519 O\n0.255280 0.190578 0.344303 O\n0.749330 0.689894 0.000071 O\n0.250670 0.689894 0.500071 O\n0.671658 0.680549 0.293152 O\n0.828531 0.697531 0.705945 O\n0.171469 0.697531 0.205945 O\n0.328342 0.680549 0.793152 O\n0.959233 0.697095 0.422295 O\n0.543982 0.697232 0.579265 O\n0.040767 0.697095 0.922295 O\n0.456018 0.697232 0.079265 O\n",
"nsites": 46,
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"elements": [
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],
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"density": 7.269128159335929,
"density_atomic": 0.07072350477861056,
"volume": 650.4202548218753,
"volume_molar": 8.515048538461745,
"formula_full": "Ba6 Ta8 Ti2 O30",
"formula_reduced": "Ba3Ta4TiO15",
"formula_anonymous": "AB3C4D15",
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"updated_at": "2021-11-28T01:36:03.951000Z",
"spacegroup": 7
},
{
"id": "mp-1185940",
"created_at": "2022-09-04T14:43:09.144699Z",
"structure_string": "Mg2 Pb4\n1.0\n2.901618 -5.245094 0.000000\n2.901618 5.245094 0.000000\n0.000000 0.000000 5.735536\nMg Pb\n2 4\ndirect\n0.832439 0.832439 0.750000 Mg\n0.167561 0.167561 0.250000 Mg\n0.165929 0.492076 0.750000 Pb\n0.507924 0.834071 0.250000 Pb\n0.834071 0.507924 0.250000 Pb\n0.492076 0.165929 0.750000 Pb\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Mg-Pb",
"density": 8.3455345435354,
"density_atomic": 0.03436795825621815,
"volume": 174.581217635017,
"volume_molar": 17.52254444417111,
"formula_full": "Mg2 Pb4",
"formula_reduced": "MgPb2",
"formula_anonymous": "AB2",
"energy": -17.92713855,
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"updated_at": "2021-11-28T01:36:09.069000Z",
"spacegroup": 63
},
{
"id": "mp-866026",
"created_at": "2022-09-04T14:43:09.145981Z",
"structure_string": "Er1 Nb1 Os2\n1.0\n0.000000 3.277227 3.277227\n3.277227 0.000000 3.277227\n3.277227 3.277227 0.000000\nEr Nb Os\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n",
"nsites": 4,
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"elements": [
"Er",
"Nb",
"Os"
],
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"density": 15.11136409029636,
"density_atomic": 0.056821202843273334,
"volume": 70.39625702808458,
"volume_molar": 10.598404220006614,
"formula_full": "Er1 Nb1 Os2",
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"formula_anonymous": "ABC2",
"energy": -37.93070167,
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"spacegroup": 225
},
{
"id": "mp-1273218",
"created_at": "2022-09-04T14:43:09.148915Z",
"structure_string": "Sr2 La2 Mn2 Ru2 O12\n1.0\n4.895595 -0.017721 2.733275\n-3.385351 4.709247 5.712390\n-1.627309 -4.648364 2.873735\nSr La Mn Ru O\n2 2 2 2 12\ndirect\n0.491733 0.244511 0.001161 Sr\n0.991743 0.744506 0.501144 Sr\n0.492278 0.743784 0.001208 La\n0.992284 0.243787 0.501188 La\n0.495882 0.995365 0.500258 Mn\n0.995915 0.495353 0.000103 Mn\n0.497938 0.497897 0.500560 Ru\n0.997917 0.997860 0.000563 Ru\n0.706335 0.546919 0.777831 O\n0.206340 0.046927 0.277840 O\n0.790224 0.462600 0.307276 O\n0.290195 0.962601 0.807317 O\n0.004861 0.241220 0.916471 O\n0.504861 0.741207 0.416463 O\n0.994782 0.760170 0.063756 O\n0.494804 0.260227 0.563732 O\n0.228761 0.536025 0.711328 O\n0.728739 0.036032 0.211360 O\n0.297191 0.471499 0.220205 O\n0.797220 0.971505 0.720238 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.107814788364617,
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"formula_full": "Sr2 La2 Mn2 Ru2 O12",
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"spacegroup": 1
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{
"id": "mp-1386638",
"created_at": "2022-09-04T14:43:09.141252Z",
"structure_string": "Na5 Cu3 P4 O16\n1.0\n-5.153311 0.000000 0.000000\n2.364062 8.166508 0.000000\n-0.078302 -4.192509 -8.180794\nNa Cu P O\n5 3 4 16\ndirect\n0.500000 0.500000 0.500000 Na\n0.787746 0.780713 0.755672 Na\n0.212254 0.219287 0.244328 Na\n0.164458 0.488123 0.864412 Na\n0.835542 0.511877 0.135588 Na\n0.000000 0.000000 0.000000 Cu\n0.348055 0.043082 0.707267 Cu\n0.651945 0.956918 0.292733 Cu\n0.570724 0.252233 0.931184 P\n0.429276 0.747767 0.068816 P\n0.777805 0.217621 0.476568 P\n0.222195 0.782379 0.523432 P\n0.762765 0.112671 0.061623 O\n0.237235 0.887329 0.938377 O\n0.527586 0.244141 0.765959 O\n0.472414 0.755859 0.234041 O\n0.297562 0.198209 0.002775 O\n0.702438 0.801791 0.997225 O\n0.702969 0.446765 0.909050 O\n0.297031 0.553235 0.090950 O\n0.471715 0.199084 0.495850 O\n0.528285 0.800916 0.504150 O\n0.761458 0.175590 0.324883 O\n0.238542 0.824410 0.675117 O\n0.917675 0.090291 0.636884 O\n0.082325 0.909709 0.363116 O\n0.912934 0.418597 0.407111 O\n0.087066 0.581403 0.592889 O\n",
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{
"id": "mp-831269",
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"structure_string": "V28 O70\n1.0\n4.910474 0.000000 0.000000\n0.000000 15.336526 0.000000\n0.000000 6.685485 19.970588\nV O\n28 70\ndirect\n0.074053 0.934094 0.654886 V\n0.079976 0.856153 0.817940 V\n0.889735 0.905981 0.518856 V\n0.088596 0.700820 0.971776 V\n0.925947 0.934094 0.154886 V\n0.920024 0.856153 0.317940 V\n0.082357 0.720247 0.611515 V\n0.153326 0.596173 0.768789 V\n0.110265 0.905981 0.018856 V\n0.911404 0.700820 0.471776 V\n0.084237 0.491176 0.930030 V\n0.917643 0.720247 0.111515 V\n0.084237 0.508824 0.569970 V\n0.153326 0.403827 0.731211 V\n0.846674 0.596173 0.268789 V\n0.915763 0.491176 0.430030 V\n0.082357 0.279753 0.888485 V\n0.915763 0.508824 0.069970 V\n0.088596 0.299180 0.528224 V\n0.889735 0.094019 0.981144 V\n0.846674 0.403827 0.231211 V\n0.917643 0.279753 0.388485 V\n0.079976 0.143847 0.682060 V\n0.074053 0.065906 0.845114 V\n0.911404 0.299180 0.028224 V\n0.110265 0.094019 0.481144 V\n0.920024 0.143847 0.182060 V\n0.925947 0.065906 0.345114 V\n0.976409 0.995409 0.943158 O\n0.966588 0.960740 0.829181 O\n0.401085 0.937573 0.654450 O\n0.408547 0.858406 0.820072 O\n0.023591 0.995409 0.443158 O\n0.980352 0.854368 0.735933 O\n0.967136 0.759939 0.889293 O\n0.415230 0.705748 0.967238 O\n0.564557 0.903029 0.510714 O\n0.976706 0.839738 0.612088 O\n0.033412 0.960740 0.329181 O\n0.012912 0.794090 0.511471 O\n0.988742 0.580891 0.971592 O\n0.383898 0.664125 0.780505 O\n0.598915 0.937573 0.154450 O\n0.591453 0.858406 0.320072 O\n0.408293 0.715226 0.618621 O\n0.959359 0.657491 0.694781 O\n0.019648 0.854368 0.235933 O\n0.032864 0.759939 0.389293 O\n0.961231 0.551239 0.846056 O\n0.584770 0.705748 0.467238 O\n0.410258 0.496755 0.923170 O\n0.435443 0.903029 0.010714 O\n0.023294 0.839738 0.112088 O\n0.990931 0.629901 0.570090 O\n0.310739 0.500000 0.750000 O\n0.987088 0.794090 0.011471 O\n0.011258 0.580891 0.471592 O\n0.616102 0.664125 0.280505 O\n0.990931 0.370099 0.929910 O\n0.591707 0.715226 0.118621 O\n0.410258 0.503245 0.576830 O\n0.961231 0.448761 0.653944 O\n0.040641 0.657491 0.194781 O\n0.959359 0.342509 0.805219 O\n0.038769 0.551239 0.346056 O\n0.589742 0.496755 0.423170 O\n0.408293 0.284774 0.881379 O\n0.009069 0.629901 0.070090 O\n0.383898 0.335875 0.719495 O\n0.988742 0.419109 0.528408 O\n0.012912 0.205910 0.988529 O\n0.689261 0.500000 0.250000 O\n0.009069 0.370099 0.429910 O\n0.976706 0.160262 0.887912 O\n0.564557 0.096971 0.989286 O\n0.589742 0.503245 0.076830 O\n0.415230 0.294252 0.532762 O\n0.038769 0.448761 0.153944 O\n0.967136 0.240061 0.610707 O\n0.980352 0.145632 0.764067 O\n0.040641 0.342509 0.305219 O\n0.591707 0.284774 0.381379 O\n0.408547 0.141594 0.679928 O\n0.401085 0.062427 0.845550 O\n0.616102 0.335875 0.219495 O\n0.011258 0.419109 0.028408 O\n0.987088 0.205910 0.488529 O\n0.966588 0.039260 0.670819 O\n0.023294 0.160262 0.387912 O\n0.435443 0.096971 0.489286 O\n0.584770 0.294252 0.032762 O\n0.032864 0.240061 0.110707 O\n0.019648 0.145632 0.264067 O\n0.976409 0.004591 0.556842 O\n0.591453 0.141594 0.179928 O\n0.598915 0.062427 0.345550 O\n0.033412 0.039260 0.170819 O\n0.023591 0.004591 0.056842 O\n",
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{
"id": "mp-1233791",
"created_at": "2022-09-04T14:43:09.163288Z",
"structure_string": "Rb4 Ca1 Se4 O14\n1.0\n7.260618 3.762072 -0.789783\n7.561126 -4.266604 -0.279103\n0.030523 0.529919 -7.892377\nRb Ca Se O\n4 1 4 14\ndirect\n0.126154 0.604998 0.298351 Rb\n0.534756 0.794152 0.146753 Rb\n0.746782 0.474538 0.616016 Rb\n0.637717 0.189532 0.005525 Rb\n0.308269 0.228924 0.675609 Ca\n0.678567 0.107775 0.441301 Se\n0.992288 0.297189 0.082041 Se\n0.256603 0.894381 0.622394 Se\n0.088611 0.682663 0.837153 Se\n0.615519 0.163286 0.663663 O\n0.806672 0.403085 0.965395 O\n0.360166 0.723646 0.471092 O\n0.297878 0.585754 0.912726 O\n0.441329 0.243209 0.388214 O\n0.920797 0.431799 0.263140 O\n0.408880 0.878892 0.749083 O\n0.092650 0.556905 0.676661 O\n0.729326 0.891512 0.411618 O\n0.192519 0.283493 0.970053 O\n0.136012 0.105975 0.558364 O\n0.887520 0.780074 0.978372 O\n0.046546 0.086582 0.117011 O\n0.052772 0.891639 0.741133 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Rb",
"Ca",
"Se",
"O"
],
"chemical_system": "Ca-O-Rb-Se",
"density": 3.279254704795784,
"density_atomic": 0.049274954394898526,
"volume": 466.7685700056418,
"volume_molar": 12.22150448225169,
"formula_full": "Rb4 Ca1 Se4 O14",
"formula_reduced": "Rb4Ca(Se2O7)2",
"formula_anonymous": "AB4C4D14",
"energy": -128.84823986,
"energy_per_atom": -5.602097385217392,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.23023986,
"band_gap": 1.7445,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.464000Z",
"spacegroup": 1
},
{
"id": "mp-1186797",
"created_at": "2022-09-04T14:43:09.172423Z",
"structure_string": "Pu1 In1 O3\n1.0\n4.148644 0.000000 0.000000\n0.000000 4.148644 0.000000\n0.000000 0.000000 4.148644\nPu In O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pu",
"In",
"O"
],
"chemical_system": "In-O-Pu",
"density": 9.46082107196941,
"density_atomic": 0.07002473871525151,
"volume": 71.40333675976989,
"volume_molar": 8.60001889402033,
"formula_full": "Pu1 In1 O3",
"formula_reduced": "PuInO3",
"formula_anonymous": "ABC3",
"energy": -42.85751262,
"energy_per_atom": -8.571502524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.79651262,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0055607,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.722000Z",
"spacegroup": 221
},
{
"id": "mp-1047199",
"created_at": "2022-09-04T14:43:10.094420Z",
"structure_string": "Ca4 Mo4 As4 O20\n1.0\n6.144302 0.000000 0.000000\n-1.021947 8.197891 0.000000\n-0.189195 -0.843545 9.415744\nCa Mo As O\n4 4 4 20\ndirect\n0.276527 0.063067 0.897937 Ca\n0.742410 0.416417 0.415933 Ca\n0.253307 0.556246 0.128771 Ca\n0.734035 0.904431 0.564612 Ca\n0.560287 0.997498 0.229414 Mo\n0.435710 0.516811 0.761403 Mo\n0.958608 0.503711 0.768694 Mo\n0.052686 0.975544 0.250241 Mo\n0.672825 0.350034 0.047723 As\n0.335221 0.146374 0.551590 As\n0.793439 0.880491 0.914673 As\n0.205126 0.665962 0.472032 As\n0.846660 0.139641 0.217075 O\n0.136702 0.345726 0.728493 O\n0.724818 0.692309 0.816443 O\n0.288593 0.821728 0.239619 O\n0.609859 0.470283 0.199815 O\n0.407653 0.015107 0.677224 O\n0.894432 0.008011 0.791955 O\n0.110006 0.501259 0.344770 O\n0.913890 0.477416 0.978654 O\n0.087148 0.020548 0.462214 O\n0.561119 0.921216 0.002798 O\n0.446657 0.593932 0.557685 O\n0.431225 0.397519 0.942750 O\n0.563955 0.104835 0.431572 O\n0.014759 0.885086 0.029376 O\n0.958929 0.613138 0.585023 O\n0.337175 0.120202 0.171002 O\n0.678329 0.384981 0.690203 O\n0.224935 0.665342 0.830444 O\n0.742973 0.845137 0.299861 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ca",
"Mo",
"As",
"O"
],
"chemical_system": "As-Ca-Mo-O",
"density": 4.074535561390065,
"density_atomic": 0.06747154312189309,
"volume": 474.2740201182189,
"volume_molar": 8.92545283738433,
"formula_full": "Ca4 Mo4 As4 O20",
"formula_reduced": "CaMoAsO5",
"formula_anonymous": "ABCD5",
"energy": -239.72154522,
"energy_per_atom": -7.491298288125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.17354522,
"band_gap": 1.3548,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.000211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.050000Z",
"spacegroup": 1
}
]
}