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{
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"results": [
{
"id": "mp-1221023",
"created_at": "2022-09-04T14:43:51.053382Z",
"structure_string": "Na2 Gd2 Ti2 Nb2 O12 F2\n1.0\n-3.579299 3.778857 5.154634\n3.579299 -3.778857 5.154634\n3.579299 3.778857 -5.154634\nNa Gd Ti Nb O F\n2 2 2 2 12 2\ndirect\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Gd\n0.000000 0.000000 0.000000 Gd\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.920160 0.170160 0.750000 O\n0.317342 0.567342 0.750000 O\n0.936355 0.585922 0.767003 O\n0.318919 0.169352 0.732997 O\n0.936355 0.169352 0.350433 O\n0.318919 0.585922 0.149567 O\n0.079840 0.829840 0.250000 O\n0.682658 0.432658 0.250000 O\n0.063645 0.414078 0.232997 O\n0.681081 0.830648 0.267003 O\n0.063645 0.830648 0.649567 O\n0.681081 0.414078 0.850433 O\n0.627775 0.877775 0.750000 F\n0.372225 0.122225 0.250000 F\n",
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"elements": [
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],
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"volume": 278.87928869033567,
"volume_molar": 7.633865143372171,
"formula_full": "Na2 Gd2 Ti2 Nb2 O12 F2",
"formula_reduced": "NaGdTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -203.97723082,
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"spacegroup": 74
},
{
"id": "mp-1176354",
"created_at": "2022-09-04T14:43:53.181802Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.665867 0.000000 0.000000\n0.180728 8.727198 0.000000\n0.055604 0.410398 10.192261\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.761646 0.916598 0.122177 Na\n0.500725 0.740451 0.371521 Na\n0.000114 0.741261 0.874545 Na\n0.499253 0.742358 0.876759 Na\n0.499803 0.254712 0.125488 Na\n0.498673 0.260396 0.627404 Na\n0.771877 0.916021 0.622749 Li\n0.968939 0.715864 0.383281 Li\n0.026257 0.276465 0.116212 Li\n0.014805 0.274874 0.624802 Li\n0.217513 0.090393 0.376588 Li\n0.232299 0.096427 0.872388 Li\n0.248542 0.642746 0.117328 Fe\n0.242955 0.657525 0.605583 Fe\n0.755984 0.338692 0.393203 Fe\n0.759014 0.348345 0.890863 Fe\n0.761143 0.582305 0.150172 P\n0.752048 0.590100 0.644556 P\n0.240768 0.406096 0.355376 P\n0.249432 0.407749 0.855262 P\n0.238236 0.957700 0.136791 C\n0.239336 0.960808 0.637753 C\n0.762532 0.038254 0.367674 C\n0.756315 0.057352 0.849368 C\n0.780885 0.893218 0.349317 O\n0.743527 0.913565 0.824928 O\n0.245105 0.927633 0.013205 O\n0.248412 0.922035 0.516084 O\n0.247857 0.844988 0.225393 O\n0.243640 0.852955 0.730835 O\n0.936224 0.684264 0.099344 O\n0.565478 0.674282 0.112295 O\n0.926915 0.699134 0.598399 O\n0.555806 0.678689 0.601377 O\n0.773426 0.562247 0.303269 O\n0.226356 0.569667 0.409903 O\n0.754952 0.568370 0.796765 O\n0.256198 0.562685 0.922899 O\n0.768708 0.421450 0.090700 O\n0.222235 0.421303 0.202749 O\n0.771205 0.431067 0.584126 O\n0.221455 0.436617 0.704178 O\n0.441043 0.320338 0.391897 O\n0.071976 0.299219 0.411559 O\n0.443402 0.308273 0.881334 O\n0.076149 0.305012 0.911489 O\n0.758062 0.136667 0.267233 O\n0.777959 0.157987 0.752394 O\n0.748665 0.089807 0.485539 O\n0.748524 0.105279 0.968402 O\n0.222294 0.097199 0.176190 O\n0.225333 0.102554 0.670358 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8646672259457424,
"density_atomic": 0.08770035146188715,
"volume": 592.9280685106282,
"volume_molar": 6.866723632934475,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -370.23270478,
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"energy_uncorrected": -341.97270478,
"band_gap": 3.9236,
"is_gap_direct": true,
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"total_magnetization": 15.9995248,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.008000Z",
"spacegroup": 1
},
{
"id": "mp-759865",
"created_at": "2022-09-04T14:43:58.569550Z",
"structure_string": "Li3 V3 Cr3 P6 H6 O30\n1.0\n5.203521 0.000000 0.000000\n-1.969107 7.095084 0.000000\n-0.974791 -0.754663 14.463600\nLi V Cr P H O\n3 3 3 6 6 30\ndirect\n0.258690 0.035288 0.186036 Li\n0.407070 0.631154 0.479887 Li\n0.741335 0.963909 0.813409 Li\n0.661176 0.659929 0.165483 V\n0.004457 0.005949 0.500220 V\n0.337763 0.339301 0.833491 V\n0.999840 0.000114 0.999796 Cr\n0.333145 0.333528 0.333070 Cr\n0.664206 0.664124 0.665920 Cr\n0.592637 0.264707 0.041498 P\n0.742625 0.061797 0.291459 P\n0.923515 0.604610 0.374764 P\n0.073392 0.400209 0.624970 P\n0.256390 0.936734 0.708343 P\n0.406933 0.734791 0.957963 P\n0.101106 0.747664 0.094670 H\n0.214656 0.567350 0.230368 H\n0.451414 0.099646 0.436369 H\n0.563458 0.917344 0.571237 H\n0.784101 0.431131 0.768881 H\n0.897890 0.252306 0.905171 H\n0.762118 0.128384 0.058643 O\n0.308887 0.182365 0.071928 O\n0.407339 0.684332 0.062328 O\n0.725367 0.451155 0.101808 O\n0.979802 0.826915 0.108069 O\n0.031109 0.137503 0.264632 O\n0.366674 0.510756 0.229397 O\n0.574631 0.202687 0.274700 O\n0.738340 0.012131 0.395792 O\n0.595145 0.885376 0.227807 O\n0.927873 0.654170 0.270671 O\n0.092279 0.464330 0.392030 O\n0.299049 0.155953 0.437035 O\n0.635470 0.528825 0.402002 O\n0.070830 0.781343 0.438627 O\n0.938940 0.214529 0.564609 O\n0.356289 0.483147 0.593740 O\n0.685032 0.838125 0.557820 O\n0.907283 0.539300 0.609281 O\n0.076266 0.347948 0.728813 O\n0.402181 0.113847 0.771975 O\n0.263973 0.984495 0.603771 O\n0.426647 0.797768 0.726346 O\n0.631722 0.487304 0.769638 O\n0.966705 0.862191 0.733992 O\n0.018951 0.172997 0.891513 O\n0.274504 0.548639 0.897889 O\n0.592150 0.314998 0.937393 O\n0.691096 0.817448 0.928005 O\n0.237852 0.871556 0.941399 O\n",
"nsites": 51,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.1143847900215302,
"density_atomic": 0.09550781738853428,
"volume": 533.9877027293742,
"volume_molar": 6.3053904116575055,
"formula_full": "Li3 V3 Cr3 P6 H6 O30",
"formula_reduced": "LiVCrP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -385.83378764,
"energy_per_atom": -7.56536838509804,
"energy_above_hull": null,
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"energy_uncorrected": -354.12678764,
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"updated_at": "2021-11-28T01:36:24.580000Z",
"spacegroup": 1
},
{
"id": "mp-1233042",
"created_at": "2022-09-04T14:44:02.107574Z",
"structure_string": "Mg1 Co6 Ag2 P6 H4 O24\n1.0\n6.409207 0.019701 -1.973353\n-2.647023 8.300840 -0.152067\n-0.076249 -0.032909 8.770633\nMg Co Ag P H O\n1 6 2 6 4 24\ndirect\n0.111837 0.627754 0.398620 Mg\n0.274338 0.802345 0.181914 Co\n0.629044 0.552219 0.878919 Co\n0.101100 0.911033 0.548601 Co\n0.381989 0.457470 0.121716 Co\n0.886986 0.121171 0.464382 Co\n0.756525 0.224079 0.787060 Co\n0.273971 0.409040 0.565976 Ag\n0.711493 0.535391 0.486184 Ag\n0.254756 0.182346 0.827897 P\n0.746630 0.810009 0.180635 P\n0.400717 0.172070 0.386867 P\n0.103601 0.599804 0.815635 P\n0.596714 0.832391 0.614085 P\n0.890755 0.389093 0.158306 P\n0.321819 0.122738 0.123275 H\n0.182998 0.874228 0.866306 H\n0.688403 0.897189 0.874821 H\n0.799667 0.076479 0.140559 H\n0.299712 0.535932 0.890529 O\n0.138428 0.761950 0.918539 O\n0.651723 0.954847 0.771488 O\n0.850157 0.233804 0.050676 O\n0.411684 0.343033 0.332048 O\n0.087624 0.636191 0.638116 O\n0.583139 0.663395 0.671716 O\n0.917052 0.365394 0.340822 O\n0.204256 0.117999 0.450644 O\n0.356400 0.057812 0.228966 O\n0.740141 0.787614 0.004615 O\n0.764906 0.995031 0.219005 O\n0.280714 0.220568 0.007297 O\n0.238811 0.004096 0.792094 O\n0.537229 0.706611 0.212120 O\n0.952279 0.780527 0.300522 O\n0.461908 0.288171 0.787213 O\n0.780072 0.888669 0.539906 O\n0.882818 0.481587 0.818322 O\n0.616908 0.172672 0.515810 O\n0.115016 0.521553 0.173581 O\n0.371800 0.826865 0.493339 O\n0.702123 0.466329 0.097089 O\n0.041752 0.217499 0.722218 O\n",
"nsites": 43,
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"elements": [
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"Co",
"Ag",
"P",
"H",
"O"
],
"chemical_system": "Ag-Co-H-Mg-O-P",
"density": 4.163670021887602,
"density_atomic": 0.09235035851167239,
"volume": 465.61811662664115,
"volume_molar": 6.520971717980767,
"formula_full": "Mg1 Co6 Ag2 P6 H4 O24",
"formula_reduced": "MgCo6Ag2P6(HO6)4",
"formula_anonymous": "AB2C4D6E6F24",
"energy": -296.81490496,
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"updated_at": "2021-11-28T01:36:25.516000Z",
"spacegroup": 1
},
{
"id": "mp-757218",
"created_at": "2022-09-04T14:43:53.647498Z",
"structure_string": "K4 Na2 H18 Pd1 I2 O20\n1.0\n6.841118 0.000000 0.000000\n-0.545170 7.291202 0.000000\n-2.757199 -0.947754 10.581615\nK Na H Pd I O\n4 2 18 1 2 20\ndirect\n0.099577 0.331138 0.615978 K\n0.085418 0.318357 0.139199 K\n0.914582 0.681643 0.860801 K\n0.900423 0.668862 0.384022 K\n0.293672 0.831412 0.232836 Na\n0.706328 0.168588 0.767164 Na\n0.144808 0.139095 0.863157 H\n0.176917 0.357222 0.879032 H\n0.091795 0.111424 0.379602 H\n0.307404 0.012245 0.567841 H\n0.361326 0.645868 0.464733 H\n0.329405 0.130319 0.391076 H\n0.546157 0.465874 0.876738 H\n0.388565 0.490591 0.366515 H\n0.651666 0.384576 0.004039 H\n0.348334 0.615424 0.995961 H\n0.611435 0.509409 0.633485 H\n0.453843 0.534126 0.123262 H\n0.670595 0.869681 0.608924 H\n0.638674 0.354132 0.535267 H\n0.692596 0.987755 0.432159 H\n0.908205 0.888576 0.620398 H\n0.823083 0.642778 0.120968 H\n0.855192 0.860905 0.136843 H\n0.500000 0.000000 0.000000 Pd\n0.343668 0.794036 0.740544 I\n0.656332 0.205964 0.259456 I\n0.072090 0.252915 0.865914 O\n0.083511 0.732099 0.637579 O\n0.236019 0.928027 0.867658 O\n0.337534 0.575724 0.822690 O\n0.215299 0.041314 0.399157 O\n0.355193 0.038155 0.661830 O\n0.310086 0.598883 0.373612 O\n0.481897 0.700280 0.625791 O\n0.602701 0.894437 0.855322 O\n0.332110 0.597627 0.081962 O\n0.667890 0.402373 0.918038 O\n0.397299 0.105563 0.144678 O\n0.518103 0.299720 0.374209 O\n0.689914 0.401117 0.626388 O\n0.644807 0.961845 0.338170 O\n0.784701 0.958686 0.600843 O\n0.662466 0.424276 0.177310 O\n0.763981 0.071973 0.132342 O\n0.916489 0.267901 0.362421 O\n0.927910 0.747085 0.134086 O\n",
"nsites": 47,
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"elements": [
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],
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"density": 2.8337844321159107,
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"volume": 527.8106730765736,
"volume_molar": 6.762872697654188,
"formula_full": "K4 Na2 H18 Pd1 I2 O20",
"formula_reduced": "K4Na2H18Pd(IO10)2",
"formula_anonymous": "AB2C2D4E18F20",
"energy": -239.66805865,
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"updated_at": "2021-11-28T01:36:24.732000Z",
"spacegroup": 2
},
{
"id": "mp-1234510",
"created_at": "2022-09-04T14:43:52.085502Z",
"structure_string": "Ba6 Mg1 Nb2 Ir1 Cl2 O12\n1.0\n6.064405 -0.000503 0.003657\n-3.032640 5.248745 -0.003042\n0.009064 -0.003486 15.016839\nBa Mg Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.333347 0.666802 0.364354 Ba\n0.333406 0.666839 0.792660 Ba\n0.666653 0.333198 0.635646 Ba\n0.666678 0.333468 0.928294 Ba\n0.333322 0.666532 0.071706 Ba\n0.666594 0.333161 0.207340 Ba\n0.000000 0.000000 0.500000 Mg\n0.999798 0.999909 0.813556 Nb\n0.000202 0.000091 0.186444 Nb\n0.000000 0.000000 0.000000 Ir\n0.666661 0.333328 0.419129 Cl\n0.333339 0.666672 0.580871 Cl\n0.153658 0.307320 0.917603 O\n0.324053 0.162050 0.757660 O\n0.162171 0.324401 0.242413 O\n0.837829 0.675599 0.757587 O\n0.838084 0.162024 0.757673 O\n0.846342 0.692680 0.082397 O\n0.161916 0.837976 0.242327 O\n0.307714 0.153745 0.082584 O\n0.846089 0.153715 0.082610 O\n0.692286 0.846255 0.917416 O\n0.675947 0.837950 0.242340 O\n0.153911 0.846285 0.917390 O\n",
"nsites": 24,
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"elements": [
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"Mg",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Ir-Mg-Nb-O",
"density": 5.173680782661841,
"density_atomic": 0.05021229141660397,
"volume": 477.97061880477713,
"volume_molar": 11.993359773277795,
"formula_full": "Ba6 Mg1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6MgNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -171.06697696,
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"spacegroup": 164
},
{
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"id": "mp-1228635",
"created_at": "2022-09-04T14:43:58.667797Z",
"structure_string": "Ba6 Ca1 Eu2 Cu6 Hg3 O21\n1.0\n-3.858106 3.858106 0.000000\n-7.716491 -3.858386 0.002893\n-0.003212 3.854894 12.830550\nBa Ca Eu Cu Hg O\n6 1 2 6 3 21\ndirect\n0.301571 0.599455 0.797404 Ba\n0.968707 0.265353 0.797235 Ba\n0.636591 0.931799 0.795017 Ba\n0.697960 0.401314 0.202765 Ba\n0.365096 0.067212 0.202596 Ba\n0.030075 0.734867 0.204983 Ba\n0.833333 0.833333 0.500000 Ca\n0.167862 0.164291 0.499986 Eu\n0.498805 0.502376 0.500014 Eu\n0.244733 0.877622 0.632912 Cu\n0.910736 0.546078 0.632451 Cu\n0.579145 0.209245 0.632466 Cu\n0.421933 0.789044 0.367088 Cu\n0.087522 0.457422 0.367534 Cu\n0.755931 0.120589 0.367549 Cu\n0.666484 0.666730 0.000302 Hg\n0.333333 0.333333 0.000000 Hg\n0.000183 0.999937 0.999698 Hg\n0.108745 0.945401 0.837109 O\n0.775678 0.612431 0.836215 O\n0.442246 0.278952 0.836556 O\n0.557922 0.721266 0.162891 O\n0.224420 0.387714 0.163444 O\n0.890989 0.054236 0.163785 O\n0.089800 0.705263 0.618803 O\n0.755098 0.372620 0.617475 O\n0.418664 0.040752 0.618821 O\n0.586135 0.705263 0.618803 O\n0.254808 0.372620 0.617475 O\n0.921762 0.040752 0.618821 O\n0.248002 0.625914 0.381179 O\n0.911569 0.294047 0.382525 O\n0.576867 0.961404 0.381197 O\n0.744904 0.625914 0.381179 O\n0.411859 0.294047 0.382525 O\n0.080532 0.961404 0.381197 O\n0.833333 0.333333 0.000000 O\n0.499615 0.001572 0.999198 O\n0.167052 0.665095 0.000802 O\n",
"nsites": 39,
"nelements": 6,
"elements": [
"Ba",
"Ca",
"Eu",
"Cu",
"Hg",
"O"
],
"chemical_system": "Ba-Ca-Cu-Eu-Hg-O",
"density": 7.2070366314529934,
"density_atomic": 0.06806066831370948,
"volume": 573.0181757875014,
"volume_molar": 8.848195160591686,
"formula_full": "Ba6 Ca1 Eu2 Cu6 Hg3 O21",
"formula_reduced": "Ba6CaEu2Cu6(HgO7)3",
"formula_anonymous": "AB2C3D6E6F21",
"energy": -238.38660455,
"energy_per_atom": -6.112477039743589,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.95960455,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9195878,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.804000Z",
"spacegroup": 12
}
]
}