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{
"id": "mp-1208172",
"created_at": "2022-09-04T14:47:24.870389Z",
"structure_string": "Y20 Si12 O48\n1.0\n6.489720 0.000000 0.000000\n0.000000 10.234238 0.000000\n0.000000 0.000000 15.684123\nY Si O\n20 12 48\ndirect\n0.976639 0.100366 0.750000 Y\n0.023361 0.899634 0.250000 Y\n0.523361 0.600366 0.250000 Y\n0.476639 0.399634 0.750000 Y\n0.186741 0.175531 0.130066 Y\n0.813259 0.824469 0.869934 Y\n0.313259 0.675531 0.869934 Y\n0.813259 0.824469 0.630066 Y\n0.686741 0.324469 0.130066 Y\n0.186741 0.175531 0.369934 Y\n0.686741 0.324469 0.369934 Y\n0.313259 0.675531 0.630066 Y\n0.390736 0.079552 0.597753 Y\n0.609264 0.920448 0.402247 Y\n0.109264 0.579552 0.402247 Y\n0.609264 0.920448 0.097753 Y\n0.890736 0.420448 0.597753 Y\n0.390736 0.079552 0.902247 Y\n0.890736 0.420448 0.902247 Y\n0.109264 0.579552 0.097753 Y\n0.934670 0.617141 0.750000 Si\n0.065330 0.382859 0.250000 Si\n0.565330 0.117141 0.250000 Si\n0.434670 0.882859 0.750000 Si\n0.364151 0.377759 0.562930 Si\n0.635849 0.622241 0.437070 Si\n0.135849 0.877759 0.437070 Si\n0.635849 0.622241 0.062930 Si\n0.864151 0.122241 0.562930 Si\n0.364151 0.377759 0.937070 Si\n0.864151 0.122241 0.937070 Si\n0.135849 0.877759 0.062930 Si\n0.039640 0.379051 0.136958 O\n0.960360 0.620949 0.863042 O\n0.460360 0.879051 0.863042 O\n0.960360 0.620949 0.636958 O\n0.539640 0.120949 0.136958 O\n0.039640 0.379051 0.363042 O\n0.539640 0.120949 0.363042 O\n0.460360 0.879051 0.636958 O\n0.228519 0.551494 0.750000 O\n0.771481 0.448506 0.250000 O\n0.271481 0.051494 0.250000 O\n0.728519 0.948506 0.750000 O\n0.333227 0.046257 0.750000 O\n0.666773 0.953743 0.250000 O\n0.166773 0.546257 0.250000 O\n0.833227 0.453743 0.750000 O\n0.197401 0.487035 0.531255 O\n0.802599 0.512965 0.468745 O\n0.302599 0.987035 0.468745 O\n0.802599 0.512965 0.031255 O\n0.697401 0.012965 0.531255 O\n0.197401 0.487035 0.968745 O\n0.697401 0.012965 0.968745 O\n0.302599 0.987035 0.031255 O\n0.260150 0.291449 0.643398 O\n0.739850 0.708551 0.356602 O\n0.239850 0.791449 0.356602 O\n0.739850 0.708551 0.143398 O\n0.760150 0.208551 0.643398 O\n0.260150 0.291449 0.856602 O\n0.760150 0.208551 0.856602 O\n0.239850 0.791449 0.143398 O\n0.444760 0.274228 0.007794 O\n0.555240 0.725772 0.992206 O\n0.055240 0.774228 0.992206 O\n0.555240 0.725772 0.507794 O\n0.944760 0.225772 0.007794 O\n0.444760 0.274228 0.492206 O\n0.944760 0.225772 0.492206 O\n0.055240 0.774228 0.507794 O\n0.039868 0.031999 0.613054 O\n0.960132 0.968001 0.386946 O\n0.460132 0.531999 0.386946 O\n0.960132 0.968001 0.113054 O\n0.539868 0.468001 0.613054 O\n0.039868 0.031999 0.886946 O\n0.539868 0.468001 0.886946 O\n0.460132 0.531999 0.113054 O\n",
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"elements": [
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"density": 4.595885826437926,
"density_atomic": 0.07679771095647261,
"volume": 1041.6977147319192,
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"formula_full": "Y20 Si12 O48",
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"energy": -708.65628186,
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"spacegroup": 62
},
{
"id": "mp-1096922",
"created_at": "2022-09-04T14:45:13.000486Z",
"structure_string": "Cr18 N36\n1.0\n-4.052629 7.695340 10.270361\n4.052629 -7.695340 10.270361\n4.052629 7.695340 -10.270361\nCr N\n18 36\ndirect\n0.122103 0.117278 0.591730 Cr\n0.525548 0.530373 0.408270 Cr\n0.474452 0.882722 0.004825 Cr\n0.877897 0.469627 0.995175 Cr\n0.877897 0.882722 0.408270 Cr\n0.474452 0.469627 0.591730 Cr\n0.525548 0.117278 0.995175 Cr\n0.122103 0.530373 0.004825 Cr\n0.270566 0.979346 0.708780 Cr\n0.270566 0.561786 0.291220 Cr\n0.729434 0.020654 0.291220 Cr\n0.729434 0.438214 0.708780 Cr\n0.880416 0.083134 0.797282 Cr\n0.285852 0.083134 0.202718 Cr\n0.714148 0.916866 0.797282 Cr\n0.119584 0.916866 0.202718 Cr\n0.151086 0.151086 0.000000 Cr\n0.848914 0.848914 0.000000 Cr\n0.251863 0.751863 0.500000 N\n0.748137 0.248137 0.500000 N\n0.781701 0.000000 0.781701 N\n0.218299 0.000000 0.218299 N\n0.009053 0.103422 0.905631 N\n0.197791 0.103422 0.094369 N\n0.802209 0.896578 0.905631 N\n0.990947 0.896578 0.094369 N\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 N\n0.500000 0.000000 0.000000 N\n0.000000 0.500000 0.000000 N\n0.200344 0.029951 0.829607 N\n0.200344 0.370737 0.170393 N\n0.799656 0.970049 0.170393 N\n0.799656 0.629263 0.829607 N\n0.874835 0.658723 0.216112 N\n0.442612 0.658723 0.783888 N\n0.557388 0.341277 0.216112 N\n0.125165 0.341277 0.783888 N\n0.862133 0.944339 0.574483 N\n0.369856 0.287649 0.425517 N\n0.630144 0.055661 0.917794 N\n0.137867 0.712351 0.082206 N\n0.137867 0.055661 0.425517 N\n0.630144 0.712351 0.574483 N\n0.369856 0.944339 0.082206 N\n0.862133 0.287649 0.917794 N\n0.223814 0.069644 0.662911 N\n0.406734 0.560904 0.337089 N\n0.593266 0.930356 0.154170 N\n0.776186 0.439096 0.845830 N\n0.776186 0.930356 0.337089 N\n0.593266 0.439096 0.662911 N\n0.406734 0.069644 0.845830 N\n0.223814 0.560904 0.154170 N\n",
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"formula_full": "Cr18 N36",
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"updated_at": "2021-11-28T01:36:56.584000Z",
"spacegroup": 71
},
{
"id": "mp-568285",
"created_at": "2022-09-04T14:39:16.747644Z",
"structure_string": "Np6 As8\n1.0\n-4.248986 4.248986 4.248986\n4.248986 -4.248986 4.248986\n4.248986 4.248986 -4.248986\nNp As\n6 8\ndirect\n0.250000 0.125000 0.875000 Np\n0.125000 0.875000 0.250000 Np\n0.750000 0.375000 0.625000 Np\n0.875000 0.250000 0.125000 Np\n0.625000 0.750000 0.375000 Np\n0.375000 0.625000 0.750000 Np\n0.500000 0.000000 0.659582 As\n0.000000 0.659582 0.500000 As\n0.659582 0.500000 0.000000 As\n0.000000 0.159582 0.500000 As\n0.840418 0.840418 0.840418 As\n0.340418 0.340418 0.340418 As\n0.159582 0.500000 0.000000 As\n0.500000 0.000000 0.159582 As\n",
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},
{
"id": "mp-1096906",
"created_at": "2022-09-04T14:47:05.557716Z",
"structure_string": "Cr16 N32\n1.0\n-0.010174 -0.007524 8.267775\n-12.353155 0.077076 2.022710\n-3.544241 -11.834050 2.022710\nCr N\n16 32\ndirect\n0.302255 0.600765 0.374903 Cr\n0.302255 0.374903 0.600765 Cr\n0.697745 0.399235 0.625097 Cr\n0.697745 0.625097 0.399235 Cr\n0.097402 0.761448 0.534358 Cr\n0.097402 0.534358 0.761448 Cr\n0.902598 0.238552 0.465642 Cr\n0.902598 0.465642 0.238552 Cr\n0.623925 0.362512 0.138302 Cr\n0.623925 0.138302 0.362512 Cr\n0.376075 0.637488 0.861698 Cr\n0.376075 0.861698 0.637488 Cr\n0.272532 0.542783 0.135589 Cr\n0.272532 0.135589 0.542783 Cr\n0.727468 0.457217 0.864411 Cr\n0.727468 0.864411 0.457217 Cr\n0.175475 0.703889 0.425112 N\n0.175475 0.425112 0.703889 N\n0.824525 0.296111 0.574888 N\n0.824525 0.574888 0.296111 N\n0.275920 0.608470 0.238348 N\n0.275920 0.238348 0.608470 N\n0.724080 0.391530 0.761652 N\n0.724080 0.761652 0.391530 N\n0.919552 0.852185 0.498975 N\n0.919552 0.498975 0.852185 N\n0.080448 0.147815 0.501025 N\n0.080448 0.501025 0.147815 N\n0.500000 0.627872 0.372128 N\n0.500000 0.372128 0.627872 N\n0.425214 0.429276 0.154517 N\n0.425214 0.154517 0.429276 N\n0.574786 0.570724 0.845483 N\n0.574786 0.845483 0.570724 N\n0.249000 0.826987 0.559822 N\n0.249000 0.559822 0.826987 N\n0.751000 0.173013 0.440178 N\n0.751000 0.440178 0.173013 N\n0.277399 0.471216 0.471216 N\n0.722601 0.528784 0.528784 N\n0.679132 0.368378 0.997481 N\n0.679132 0.997481 0.368378 N\n0.320868 0.631622 0.002519 N\n0.320868 0.002519 0.631622 N\n0.052149 0.653955 0.653955 N\n0.947851 0.346045 0.346045 N\n0.638739 0.226123 0.226123 N\n0.361261 0.773877 0.773877 N\n",
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{
"id": "mp-1257812",
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"structure_string": "Y4 Ti13 Si2 Sb2 O28\n1.0\n5.443776 0.266325 1.246441\n2.049590 8.797599 0.338128\n-0.349651 -0.031042 12.671008\nY Ti Si Sb O\n4 13 2 2 28\ndirect\n0.015520 0.677341 0.423589 Y\n0.557746 0.303805 0.412079 Y\n0.986110 0.320166 0.577925 Y\n0.443923 0.693686 0.589244 Y\n0.873682 0.621349 0.739132 Ti\n0.623492 0.364065 0.124593 Ti\n0.425359 0.375522 0.727587 Ti\n0.128373 0.377304 0.262304 Ti\n0.381138 0.633245 0.876428 Ti\n0.278817 0.995865 0.416836 Ti\n0.182574 0.705561 0.161699 Ti\n0.998521 0.003601 0.996352 Ti\n0.512763 0.998948 0.177224 Ti\n0.820562 0.290902 0.839966 Ti\n0.576154 0.620623 0.273595 Ti\n0.480115 0.998099 0.824236 Ti\n0.720969 0.001744 0.583147 Ti\n0.212342 0.312669 0.986690 Si\n0.792101 0.686428 0.015262 Si\n0.924478 0.970050 0.278073 Sb\n0.073272 0.027040 0.721987 Sb\n0.777280 0.370391 0.246928 O\n0.119705 0.412669 0.410101 O\n0.905367 0.371150 0.985896 O\n0.280274 0.127717 0.960293 O\n0.881952 0.584623 0.591423 O\n0.226961 0.626557 0.754439 O\n0.877900 0.142048 0.488811 O\n0.122074 0.855817 0.512397 O\n0.726049 0.870850 0.043258 O\n0.208248 0.931426 0.132589 O\n0.276005 0.348585 0.102587 O\n0.950684 0.609967 0.252115 O\n0.633106 0.856532 0.492903 O\n0.719885 0.143684 0.101754 O\n0.590457 0.614474 0.105332 O\n0.099315 0.626867 0.016096 O\n0.278321 0.852563 0.900797 O\n0.788284 0.064316 0.867118 O\n0.368614 0.140304 0.507768 O\n0.305380 0.159689 0.287485 O\n0.695142 0.838076 0.712779 O\n0.413272 0.383764 0.895932 O\n0.512265 0.146751 0.705171 O\n0.541126 0.413484 0.584669 O\n0.727932 0.651772 0.899161 O\n0.486033 0.849494 0.295474 O\n0.050974 0.387613 0.749336 O\n0.460365 0.583554 0.416817 O\n",
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"spacegroup": 1
},
{
"id": "mp-1047301",
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"structure_string": "Al1 V1 W2 O8\n1.0\n-4.969162 0.000000 0.000000\n-0.064631 -5.463716 0.000000\n1.826609 1.694508 4.993598\nAl V W O\n1 1 2 8\ndirect\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 V\n0.756259 0.820950 0.015269 W\n0.243741 0.179050 0.984731 W\n0.824203 0.559793 0.744592 O\n0.735657 0.719947 0.316394 O\n0.823607 0.077287 0.824232 O\n0.669361 0.182340 0.256038 O\n0.264343 0.280053 0.683606 O\n0.175797 0.440207 0.255408 O\n0.176393 0.922713 0.175768 O\n0.330639 0.817660 0.743962 O\n",
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{
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O\n0.589343 0.594898 0.796764 O\n0.237877 0.640261 0.971233 O\n0.262123 0.140261 0.028767 O\n0.762123 0.359739 0.028767 O\n0.737877 0.859739 0.971233 O\n0.218585 0.345646 0.957572 O\n0.281415 0.845646 0.042428 O\n0.781415 0.654354 0.042428 O\n0.718585 0.154354 0.957572 O\n0.272236 0.981745 0.890571 O\n0.227764 0.481745 0.109429 O\n0.727764 0.018255 0.109429 O\n0.772236 0.518255 0.890571 O\n0.223514 0.491045 0.814104 O\n0.276486 0.991045 0.185896 O\n0.776486 0.508955 0.185896 O\n0.723514 0.008955 0.814104 O\n0.879254 0.004194 0.988128 O\n0.620746 0.504194 0.011872 O\n0.120746 0.995806 0.011872 O\n0.379254 0.495806 0.988128 O\n0.081625 0.654736 0.797434 O\n0.418375 0.154736 0.202566 O\n0.918375 0.345264 0.202566 O\n0.581625 0.845264 0.797434 O\n0.051971 0.361914 0.773431 O\n0.448029 0.861914 0.226569 O\n0.948029 0.638086 0.226569 O\n0.551971 0.138086 0.773431 O\n0.924233 0.523553 0.761536 O\n0.575767 0.023553 0.238464 O\n0.075767 0.476447 0.238464 O\n0.424233 0.976447 0.761536 O\n0.082470 0.514375 0.646278 O\n0.417530 0.014375 0.353722 O\n0.917530 0.485625 0.353722 O\n0.582470 0.985625 0.646278 O\n0.922370 0.662867 0.914245 O\n0.577630 0.162867 0.085755 O\n0.077630 0.337133 0.085755 O\n0.422370 0.837133 0.914245 O\n0.906632 0.356843 0.892871 O\n0.593368 0.856843 0.107129 O\n0.093368 0.643157 0.107129 O\n0.406632 0.143157 0.892871 O\n0.047044 0.203041 0.925532 O\n0.452956 0.703041 0.074468 O\n0.952956 0.796959 0.074468 O\n0.547044 0.296959 0.925532 O\n0.091870 0.789000 0.954618 O\n0.408130 0.289000 0.045382 O\n0.908130 0.211000 0.045382 O\n0.591870 0.711000 0.954618 O\n0.745431 0.274250 0.746797 O\n0.754569 0.774250 0.253203 O\n0.254569 0.725750 0.253203 O\n0.245431 0.225750 0.746797 O\n0.823620 0.791251 0.756340 O\n0.676380 0.291251 0.243660 O\n0.176380 0.208749 0.243660 O\n0.323620 0.708749 0.756340 O\n",
"nsites": 186,
"nelements": 3,
"elements": [
"La",
"Mo",
"O"
],
"chemical_system": "La-Mo-O",
"density": 6.667345368436639,
"density_atomic": 0.07274432728983207,
"volume": 2556.9004062533736,
"volume_molar": 8.278502234279031,
"formula_full": "La32 Mo42 O112",
"formula_reduced": "La16(Mo3O8)7",
"formula_anonymous": "A16B21C56",
"energy": -1647.74617056,
"energy_per_atom": -8.85885037935484,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1436.31817056,
"band_gap": 0.5984999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.880000Z",
"spacegroup": 14
},
{
"id": "mp-1213246",
"created_at": "2022-09-04T14:45:29.696576Z",
"structure_string": "Eu4 Ni2 Ru2 O12\n1.0\n5.698916 0.000000 0.000000\n0.000000 5.467586 0.000000\n0.000000 5.445211 7.815048\nEu Ni Ru O\n4 2 2 12\ndirect\n0.059583 0.734686 0.751291 Eu\n0.940417 0.265314 0.248709 Eu\n0.559583 0.265314 0.748709 Eu\n0.440417 0.734686 0.251291 Eu\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.472774 0.847002 0.745798 O\n0.527226 0.152998 0.254202 O\n0.972774 0.152998 0.754202 O\n0.027226 0.847002 0.245798 O\n0.791523 0.758053 0.550130 O\n0.208477 0.241947 0.449870 O\n0.291523 0.241947 0.949870 O\n0.708477 0.758053 0.050130 O\n0.304630 0.657946 0.545657 O\n0.695370 0.342054 0.454343 O\n0.804630 0.342054 0.954343 O\n0.195370 0.657946 0.045657 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Eu",
"Ni",
"Ru",
"O"
],
"chemical_system": "Eu-Ni-O-Ru",
"density": 7.633178267893956,
"density_atomic": 0.08213163479946495,
"volume": 243.5115293739446,
"volume_molar": 7.332303532863845,
"formula_full": "Eu4 Ni2 Ru2 O12",
"formula_reduced": "Eu2NiRuO6",
"formula_anonymous": "ABC2D6",
"energy": -177.18002909,
"energy_per_atom": -8.8590014545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.85402908999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.7995626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.789000Z",
"spacegroup": 14
}
]
}