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{
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"results": [
{
"id": "mp-849479",
"created_at": "2022-09-04T14:45:06.052899Z",
"structure_string": "Mn12 O14 F10\n1.0\n4.624357 0.020740 0.027171\n0.023731 5.668051 0.004600\n0.092205 0.009931 15.316969\nMn O F\n12 14 10\ndirect\n0.016512 0.166599 0.411994 Mn\n0.999406 0.846425 0.242854 Mn\n0.020689 0.160502 0.078998 Mn\n0.020626 0.163948 0.745251 Mn\n0.042045 0.850071 0.581252 Mn\n0.026127 0.853501 0.911405 Mn\n0.491244 0.351611 0.588910 Mn\n0.493455 0.340498 0.921935 Mn\n0.492814 0.344750 0.253666 Mn\n0.503067 0.634358 0.093742 Mn\n0.490790 0.639580 0.420664 Mn\n0.483747 0.633383 0.749905 Mn\n0.211694 0.106287 0.301161 O\n0.227211 0.112829 0.636723 O\n0.219083 0.113746 0.969503 O\n0.229410 0.885158 0.135433 O\n0.230065 0.892459 0.470167 O\n0.234887 0.887522 0.801212 O\n0.280235 0.393523 0.145182 O\n0.283582 0.400083 0.482604 O\n0.280919 0.609100 0.643310 O\n0.276701 0.400844 0.814031 O\n0.726974 0.384046 0.027566 O\n0.719203 0.616802 0.196400 O\n0.716036 0.380151 0.361010 O\n0.720550 0.382087 0.694722 O\n0.234040 0.607768 0.311328 F\n0.269146 0.617699 0.984559 F\n0.760740 0.621170 0.533045 F\n0.731385 0.625396 0.861921 F\n0.765802 0.119186 0.182758 F\n0.765189 0.125164 0.525918 F\n0.746438 0.871692 0.356418 F\n0.756332 0.867953 0.022305 F\n0.769492 0.124927 0.852188 F\n0.764361 0.869180 0.689960 F\n",
"nsites": 36,
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"elements": [
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"O",
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],
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"density": 4.439239460333531,
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"volume": 401.45253822466117,
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"formula_full": "Mn12 O14 F10",
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"energy": -277.61406251,
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"updated_at": "2021-11-28T01:36:53.835000Z",
"spacegroup": 1
},
{
"id": "mp-1017447",
"created_at": "2022-09-04T14:41:11.778289Z",
"structure_string": "Hg1 Ge1 O3\n1.0\n3.820310 0.000000 0.000000\n0.000000 3.820310 0.000000\n0.000000 0.000000 3.820310\nHg Ge O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Ge",
"O"
],
"chemical_system": "Ge-Hg-O",
"density": 9.566805527650766,
"density_atomic": 0.08967557881121377,
"volume": 55.756540033335796,
"volume_molar": 6.715474647426465,
"formula_full": "Hg1 Ge1 O3",
"formula_reduced": "HgGeO3",
"formula_anonymous": "ABC3",
"energy": -25.6403941,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.179000Z",
"spacegroup": 221
},
{
"id": "mp-1185612",
"created_at": "2022-09-04T14:39:57.694972Z",
"structure_string": "Mg1 Zn1 O3\n1.0\n3.820297 0.000000 0.000000\n0.000000 3.820297 0.000000\n0.000000 0.000000 3.820297\nMg Zn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
"Mg",
"Zn",
"O"
],
"chemical_system": "Mg-O-Zn",
"density": 4.101381154433109,
"density_atomic": 0.08967649427916684,
"volume": 55.75597083930134,
"volume_molar": 6.71540609209456,
"formula_full": "Mg1 Zn1 O3",
"formula_reduced": "MgZnO3",
"formula_anonymous": "ABC3",
"energy": -23.87350967,
"energy_per_atom": -4.774701934,
"energy_above_hull": null,
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"energy_uncorrected": -21.81250967,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:55.069000Z",
"spacegroup": 221
},
{
"id": "mp-1199808",
"created_at": "2022-09-04T14:47:15.725947Z",
"structure_string": "Tl4 Ni2 H24 S4 O28\n1.0\n12.492960 0.000000 0.000000\n0.000000 6.266440 0.000000\n0.000000 2.510461 8.831318\nTl Ni H S O\n4 2 24 4 28\ndirect\n0.146290 0.650258 0.628441 Tl\n0.646290 0.349742 0.871559 Tl\n0.853710 0.349742 0.371559 Tl\n0.353710 0.650258 0.128441 Tl\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.406323 0.686627 0.709198 H\n0.906323 0.313373 0.790802 H\n0.593677 0.313373 0.290802 H\n0.093677 0.686627 0.209198 H\n0.372388 0.919379 0.740720 H\n0.872388 0.080621 0.759280 H\n0.627612 0.080621 0.259280 H\n0.127612 0.919379 0.240720 H\n0.404094 0.064760 0.230222 H\n0.904094 0.935240 0.269778 H\n0.595906 0.935240 0.769778 H\n0.095906 0.064760 0.730222 H\n0.315567 0.999232 0.360195 H\n0.815567 0.000768 0.139805 H\n0.684433 0.000768 0.639805 H\n0.184433 0.999232 0.860195 H\n0.555613 0.657869 0.409483 H\n0.055613 0.342131 0.090517 H\n0.444387 0.342131 0.590518 H\n0.944387 0.657869 0.909482 H\n0.641905 0.673735 0.531734 H\n0.141905 0.326265 0.968266 H\n0.358095 0.326265 0.468266 H\n0.858095 0.673735 0.031734 H\n0.361568 0.264625 0.905606 S\n0.861568 0.735375 0.594394 S\n0.638432 0.735375 0.094394 S\n0.138432 0.264625 0.405606 S\n0.267580 0.406158 0.918693 O\n0.767580 0.593842 0.581307 O\n0.732420 0.593842 0.081307 O\n0.232420 0.406158 0.418693 O\n0.427230 0.216328 0.045810 O\n0.927230 0.783672 0.454190 O\n0.572770 0.783672 0.954190 O\n0.072770 0.216328 0.545810 O\n0.429270 0.390076 0.774918 O\n0.929270 0.609924 0.725082 O\n0.570730 0.609924 0.225082 O\n0.070730 0.390076 0.274918 O\n0.322528 0.052380 0.877212 O\n0.822528 0.947620 0.622788 O\n0.677472 0.947620 0.122788 O\n0.177472 0.052380 0.377212 O\n0.387812 0.843820 0.660805 O\n0.887812 0.156180 0.839195 O\n0.612188 0.156180 0.339195 O\n0.112188 0.843820 0.160805 O\n0.390139 0.967885 0.334384 O\n0.890139 0.032115 0.165616 O\n0.609861 0.032115 0.665616 O\n0.109861 0.967885 0.834384 O\n0.564086 0.695147 0.506703 O\n0.064086 0.304853 0.993297 O\n0.435914 0.304853 0.493297 O\n0.935914 0.695147 0.006703 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
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"Ni",
"H",
"S",
"O"
],
"chemical_system": "H-Ni-O-S-Tl",
"density": 3.6876168941601604,
"density_atomic": 0.0896767645797914,
"volume": 691.3719544914499,
"volume_molar": 6.715385850748105,
"formula_full": "Tl4 Ni2 H24 S4 O28",
"formula_reduced": "Tl2NiH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -348.56749074,
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"updated_at": "2021-11-28T01:38:01.183000Z",
"spacegroup": 14
},
{
"id": "mp-1203115",
"created_at": "2022-09-04T14:47:57.835005Z",
"structure_string": "U2 H28 Cl6 O14\n1.0\n7.637938 -0.017899 2.313728\n0.402704 7.791030 2.822053\n-0.026100 0.028935 9.370479\nU H Cl O\n2 28 6 14\ndirect\n0.784472 0.820809 0.171871 U\n0.215528 0.179191 0.828129 U\n0.998352 0.850995 0.410477 H\n0.001648 0.149005 0.589523 H\n0.869725 0.017676 0.377782 H\n0.130275 0.982324 0.622218 H\n0.085661 0.540828 0.267293 H\n0.914339 0.459172 0.732707 H\n0.910866 0.473445 0.391144 H\n0.089134 0.526555 0.608856 H\n0.733081 0.825186 0.845519 H\n0.266919 0.174814 0.154481 H\n0.874436 0.960774 0.808464 H\n0.125564 0.039226 0.191536 H\n0.390109 0.869975 0.154178 H\n0.609891 0.130025 0.845822 H\n0.433721 0.675407 0.157470 H\n0.566279 0.324593 0.842530 H\n0.520440 0.132353 0.254175 H\n0.479560 0.867647 0.745825 H\n0.445701 0.956504 0.376584 H\n0.554299 0.043496 0.623416 H\n0.646919 0.644766 0.543887 H\n0.353081 0.355234 0.456113 H\n0.487554 0.667030 0.470597 H\n0.512446 0.332970 0.529403 H\n0.809032 0.433606 0.175692 H\n0.190968 0.566394 0.824308 H\n0.734100 0.534542 0.028918 H\n0.265900 0.465458 0.971082 H\n0.855758 0.179139 0.013572 Cl\n0.144242 0.820861 0.986428 Cl\n0.213100 0.780857 0.531931 Cl\n0.786900 0.219143 0.468069 Cl\n0.662701 0.617218 0.784547 Cl\n0.337299 0.382782 0.215453 Cl\n0.931633 0.924037 0.334937 O\n0.068367 0.075963 0.665063 O\n0.969370 0.579861 0.320988 O\n0.030630 0.420139 0.679012 O\n0.761353 0.915564 0.880989 O\n0.238647 0.084436 0.119011 O\n0.481684 0.775994 0.160584 O\n0.518316 0.224006 0.839416 O\n0.551091 0.009273 0.297568 O\n0.448909 0.990727 0.702432 O\n0.616762 0.653653 0.446004 O\n0.383238 0.346347 0.553996 O\n0.781417 0.548887 0.109703 O\n0.218583 0.451113 0.890297 O\n",
"nsites": 50,
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"elements": [
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],
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"density": 2.802501657709101,
"density_atomic": 0.08967717049013678,
"volume": 557.5555041123794,
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"formula_full": "U2 H28 Cl6 O14",
"formula_reduced": "UH14Cl3O7",
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"energy": -268.44460791,
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"updated_at": "2021-11-28T01:38:15.984000Z",
"spacegroup": 2
},
{
"id": "mp-1049220",
"created_at": "2022-09-04T14:46:13.306570Z",
"structure_string": "La2 Zn2 Cr2 Co2 O12\n1.0\n5.330056 0.000000 0.000000\n0.000000 5.325466 0.000000\n0.000000 5.293025 7.857025\nLa Zn Cr Co O\n2 2 2 2 12\ndirect\n0.283990 0.752846 0.248915 La\n0.716010 0.752846 0.748915 La\n0.783079 0.243353 0.247376 Zn\n0.216921 0.243353 0.747376 Zn\n0.237371 0.996106 0.495543 Cr\n0.762629 0.996106 0.995543 Cr\n0.249129 0.490404 0.001955 Co\n0.750871 0.490404 0.501955 Co\n0.806856 0.316891 0.754248 O\n0.016841 0.161680 0.054409 O\n0.024598 0.767311 0.453824 O\n0.548748 0.259056 0.055559 O\n0.547268 0.884264 0.442599 O\n0.270802 0.628083 0.745573 O\n0.193144 0.316891 0.254248 O\n0.983159 0.161680 0.554409 O\n0.975402 0.767311 0.953824 O\n0.451252 0.259056 0.555559 O\n0.452732 0.884264 0.942599 O\n0.729198 0.628083 0.245573 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "La2 Zn2 Cr2 Co2 O12",
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{
"id": "mp-766548",
"created_at": "2022-09-04T14:45:38.929611Z",
"structure_string": "Li4 Ti11 O24\n1.0\n5.056663 0.000000 0.000000\n0.006609 8.916226 0.000000\n0.019588 0.007522 9.645767\nLi Ti O\n4 11 24\ndirect\n0.523934 0.082848 0.647971 Li\n0.436780 0.252273 0.034686 Li\n0.066339 0.250702 0.538536 Li\n0.066206 0.915470 0.538619 Li\n0.977230 0.750235 0.136571 Ti\n0.973702 0.419273 0.141092 Ti\n0.986662 0.079202 0.140409 Ti\n0.534226 0.756009 0.644165 Ti\n0.522686 0.411795 0.642011 Ti\n0.492951 0.246423 0.369932 Ti\n0.492907 0.917165 0.365328 Ti\n0.470897 0.584713 0.363762 Ti\n0.006013 0.246884 0.851370 Ti\n0.032832 0.920989 0.858225 Ti\n0.042452 0.583192 0.862580 Ti\n0.830561 0.080733 0.779670 O\n0.812950 0.749057 0.777999 O\n0.803765 0.418393 0.779389 O\n0.814574 0.581359 0.040531 O\n0.815625 0.919271 0.040679 O\n0.804473 0.249441 0.039963 O\n0.673763 0.583270 0.537296 O\n0.698137 0.907443 0.531403 O\n0.699786 0.259493 0.533624 O\n0.696830 0.084510 0.277404 O\n0.682106 0.418987 0.275231 O\n0.678728 0.746877 0.274653 O\n0.278073 0.266744 0.715390 O\n0.283346 0.900572 0.715170 O\n0.311951 0.583468 0.725218 O\n0.299201 0.756386 0.459481 O\n0.297301 0.409523 0.459900 O\n0.290923 0.084668 0.449657 O\n0.195195 0.413361 0.963230 O\n0.192560 0.747775 0.963415 O\n0.204156 0.088766 0.961348 O\n0.205326 0.251538 0.210483 O\n0.184553 0.914852 0.223234 O\n0.180121 0.583007 0.227814 O\n",
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"formula_full": "Li4 Ti11 O24",
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"energy": -342.19218645,
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},
{
"id": "mp-757048",
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"structure_string": "Li3 Ti3 Si6 O18\n1.0\n7.051857 0.000000 0.000000\n1.664493 7.192076 0.000000\n3.468607 0.341112 6.595856\nLi Ti Si O\n3 3 6 18\ndirect\n0.578291 0.793132 0.744024 Li\n0.500000 0.500000 0.500000 Li\n0.421709 0.206868 0.255976 Li\n0.051946 0.772452 0.740319 Ti\n0.000000 0.500000 0.500000 Ti\n0.948054 0.227548 0.259681 Ti\n0.756521 0.838526 0.283430 Si\n0.323131 0.831311 0.244660 Si\n0.794638 0.395047 0.976029 Si\n0.205362 0.604953 0.023971 Si\n0.676869 0.168689 0.755340 Si\n0.243479 0.161474 0.716570 Si\n0.798677 0.955663 0.759628 O\n0.248969 0.949375 0.684151 O\n0.556199 0.839238 0.230991 O\n0.976713 0.761922 0.070301 O\n0.749261 0.692025 0.472273 O\n0.851013 0.567381 0.806593 O\n0.188029 0.701994 0.445614 O\n0.287941 0.573140 0.787705 O\n0.373126 0.717986 0.044999 O\n0.626874 0.282014 0.955001 O\n0.712059 0.426860 0.212295 O\n0.811971 0.298006 0.554386 O\n0.148987 0.432619 0.193407 O\n0.250739 0.307975 0.527727 O\n0.023287 0.238078 0.929699 O\n0.443801 0.160762 0.769009 O\n0.751031 0.050625 0.315849 O\n0.201323 0.044337 0.240372 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 3.0821952882109813,
"density_atomic": 0.08967932363860501,
"volume": 334.52527051715686,
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"formula_full": "Li3 Ti3 Si6 O18",
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"spacegroup": 2
},
{
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}