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{
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"results": [
{
"id": "mp-1209639",
"created_at": "2022-09-04T14:47:58.455695Z",
"structure_string": "Rb2 La2 Zr12 Fe2 Cl36\n1.0\n4.939360 -8.555222 0.000000\n4.939360 8.555222 0.000000\n0.000000 0.000000 18.764533\nRb La Zr Fe Cl\n2 2 12 2 36\ndirect\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n0.666667 0.333333 0.750000 La\n0.333333 0.666667 0.250000 La\n0.822061 0.040578 0.574703 Zr\n0.177939 0.959422 0.425297 Zr\n0.959422 0.781483 0.574703 Zr\n0.822061 0.781483 0.925297 Zr\n0.040578 0.218517 0.425297 Zr\n0.177939 0.218517 0.074703 Zr\n0.218517 0.177939 0.574703 Zr\n0.959422 0.177939 0.925297 Zr\n0.781483 0.822061 0.425297 Zr\n0.040578 0.822061 0.074703 Zr\n0.218517 0.040578 0.925297 Zr\n0.781483 0.959422 0.074703 Zr\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.270690 0.417340 0.500810 Cl\n0.729310 0.582660 0.499190 Cl\n0.582660 0.853350 0.500810 Cl\n0.270690 0.853350 0.999190 Cl\n0.417340 0.146650 0.499190 Cl\n0.729310 0.146650 0.000810 Cl\n0.146650 0.729310 0.500810 Cl\n0.582660 0.729310 0.999190 Cl\n0.853350 0.270690 0.499190 Cl\n0.417340 0.270690 0.000810 Cl\n0.146650 0.417340 0.999190 Cl\n0.853350 0.582660 0.000810 Cl\n0.042412 0.230556 0.657986 Cl\n0.957588 0.769444 0.342014 Cl\n0.769444 0.811856 0.657986 Cl\n0.042412 0.811856 0.842014 Cl\n0.230556 0.188144 0.342014 Cl\n0.957588 0.188144 0.157986 Cl\n0.188144 0.957588 0.657986 Cl\n0.769444 0.957588 0.842014 Cl\n0.811856 0.042412 0.342014 Cl\n0.230556 0.042412 0.157986 Cl\n0.188144 0.230556 0.842014 Cl\n0.811856 0.769444 0.157986 Cl\n0.621201 0.078401 0.662826 Cl\n0.378799 0.921599 0.337174 Cl\n0.921599 0.542800 0.662826 Cl\n0.621201 0.542800 0.837174 Cl\n0.078401 0.457200 0.337174 Cl\n0.378799 0.457200 0.162826 Cl\n0.457200 0.378799 0.662826 Cl\n0.921599 0.378799 0.837174 Cl\n0.542800 0.621201 0.337174 Cl\n0.078401 0.621201 0.162826 Cl\n0.457200 0.078401 0.837174 Cl\n0.542800 0.921599 0.162826 Cl\n",
"nsites": 54,
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"elements": [
"Rb",
"La",
"Zr",
"Fe",
"Cl"
],
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"density": 3.069440942579615,
"density_atomic": 0.03405054282858946,
"volume": 1585.877801474008,
"volume_molar": 17.68588768265891,
"formula_full": "Rb2 La2 Zr12 Fe2 Cl36",
"formula_reduced": "RbLaZr6FeCl18",
"formula_anonymous": "ABCD6E18",
"energy": -317.57658191,
"energy_per_atom": -5.8810478131481485,
"energy_above_hull": null,
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"energy_uncorrected": -295.47258191,
"band_gap": 1.6184,
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"total_magnetization": 0.0165818,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.304000Z",
"spacegroup": 163
},
{
"id": "mp-1197365",
"created_at": "2022-09-04T14:48:03.554571Z",
"structure_string": "Fe14 Si8 O32\n1.0\n4.900319 0.000000 0.000000\n0.000000 10.404673 0.000000\n0.000000 0.184744 12.042214\nFe Si O\n14 8 32\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.002603 0.006434 0.233744 Fe\n0.997397 0.993566 0.766256 Fe\n0.502603 0.493566 0.766256 Fe\n0.497397 0.506434 0.233744 Fe\n0.514264 0.778942 0.372391 Fe\n0.485736 0.221058 0.627609 Fe\n0.014264 0.721058 0.627609 Fe\n0.985736 0.278942 0.372391 Fe\n0.005229 0.729036 0.118833 Fe\n0.994771 0.270964 0.881167 Fe\n0.505229 0.770964 0.881167 Fe\n0.494771 0.229036 0.118833 Fe\n0.071293 0.597080 0.370127 Si\n0.928707 0.402920 0.629873 Si\n0.571293 0.902920 0.629873 Si\n0.428707 0.097080 0.370127 Si\n0.564499 0.904820 0.119166 Si\n0.435501 0.095180 0.880834 Si\n0.064499 0.595180 0.880834 Si\n0.935501 0.404820 0.119166 Si\n0.736571 0.593917 0.370742 O\n0.263429 0.406083 0.629258 O\n0.236571 0.906083 0.629258 O\n0.763429 0.093917 0.370742 O\n0.265372 0.393316 0.127749 O\n0.734628 0.606684 0.872251 O\n0.765372 0.106684 0.872251 O\n0.234628 0.893316 0.127749 O\n0.672676 0.054482 0.125478 O\n0.327324 0.945518 0.874522 O\n0.172676 0.445518 0.874522 O\n0.827324 0.554482 0.125478 O\n0.287433 0.952078 0.370450 O\n0.712567 0.047922 0.629550 O\n0.787433 0.547922 0.629550 O\n0.212567 0.452078 0.370450 O\n0.796232 0.322325 0.017412 O\n0.203768 0.677675 0.982588 O\n0.296232 0.177675 0.982588 O\n0.703768 0.822325 0.017412 O\n0.211789 0.667103 0.478536 O\n0.788211 0.332897 0.521464 O\n0.711789 0.832897 0.521464 O\n0.288211 0.167103 0.478536 O\n0.731491 0.832184 0.224743 O\n0.268509 0.167816 0.775257 O\n0.231491 0.667816 0.775257 O\n0.768509 0.332184 0.224743 O\n0.289816 0.169688 0.259526 O\n0.710184 0.830312 0.740474 O\n0.789816 0.330312 0.740474 O\n0.210184 0.669688 0.259526 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 4.106797392029852,
"density_atomic": 0.0879497543694043,
"volume": 613.9869336438461,
"volume_molar": 6.847251368896335,
"formula_full": "Fe14 Si8 O32",
"formula_reduced": "Fe7(SiO4)4",
"formula_anonymous": "A4B7C16",
"energy": -445.85913568,
"energy_per_atom": -8.25665066074074,
"energy_above_hull": null,
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"energy_uncorrected": -392.29113568,
"band_gap": 1.926,
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"total_magnetization": 60.0000028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.627000Z",
"spacegroup": 14
},
{
"id": "mp-560660",
"created_at": "2022-09-04T14:39:06.831610Z",
"structure_string": "Ba8 Eu8 Zn6 Pt2 O30\n1.0\n5.911033 -10.238210 0.000000\n5.911033 10.238210 0.000000\n0.000000 0.000000 6.852625\nBa Eu Zn Pt O\n8 8 6 2 30\ndirect\n0.333333 0.666667 0.332139 Ba\n0.340400 0.170200 0.161444 Ba\n0.829800 0.170200 0.161444 Ba\n0.170200 0.829800 0.661444 Ba\n0.659600 0.829800 0.661444 Ba\n0.666667 0.333333 0.832139 Ba\n0.170200 0.340400 0.661444 Ba\n0.829800 0.659600 0.161444 Ba\n0.480202 0.519798 0.005869 Eu\n0.000000 0.000000 0.841419 Eu\n0.519798 0.480202 0.505869 Eu\n0.480202 0.960403 0.005869 Eu\n0.039597 0.519798 0.005869 Eu\n0.000000 0.000000 0.341419 Eu\n0.960403 0.480202 0.505869 Eu\n0.519798 0.039597 0.505869 Eu\n0.172054 0.344108 0.174546 Zn\n0.172054 0.827946 0.174546 Zn\n0.827946 0.655892 0.674546 Zn\n0.827946 0.172054 0.674546 Zn\n0.655892 0.827946 0.174546 Zn\n0.344108 0.172054 0.674546 Zn\n0.666667 0.333333 0.316626 Pt\n0.333333 0.666667 0.816626 Pt\n0.942285 0.337673 0.802890 O\n0.168115 0.084058 0.572823 O\n0.415131 0.830262 0.655785 O\n0.251673 0.748327 0.987509 O\n0.604612 0.662327 0.302890 O\n0.337673 0.942285 0.302890 O\n0.337673 0.395388 0.302890 O\n0.584869 0.169738 0.155785 O\n0.915942 0.084058 0.572823 O\n0.748327 0.496654 0.487509 O\n0.084058 0.915942 0.072823 O\n0.503346 0.251673 0.487509 O\n0.415131 0.584869 0.655785 O\n0.395388 0.057715 0.802890 O\n0.584869 0.415131 0.155785 O\n0.604612 0.942285 0.302890 O\n0.057715 0.662327 0.302890 O\n0.662327 0.057715 0.802890 O\n0.395388 0.337673 0.802890 O\n0.496654 0.748327 0.987509 O\n0.084058 0.168115 0.072823 O\n0.169738 0.584869 0.655785 O\n0.915942 0.831885 0.572823 O\n0.831885 0.915942 0.072823 O\n0.830262 0.415131 0.155785 O\n0.251673 0.503346 0.987509 O\n0.942285 0.604612 0.802890 O\n0.748327 0.251673 0.487509 O\n0.057715 0.395388 0.302890 O\n0.662327 0.604612 0.802890 O\n",
"nsites": 54,
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"elements": [
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"Eu",
"Zn",
"Pt",
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],
"chemical_system": "Ba-Eu-O-Pt-Zn",
"density": 7.16119339178485,
"density_atomic": 0.06510575515581314,
"volume": 829.4197628268884,
"volume_molar": 9.249782520128402,
"formula_full": "Ba8 Eu8 Zn6 Pt2 O30",
"formula_reduced": "Ba4Eu4Zn3PtO15",
"formula_anonymous": "AB3C4D4E15",
"energy": -399.51620833,
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"updated_at": "2021-11-28T01:34:40.587000Z",
"spacegroup": 186
},
{
"id": "mp-1173866",
"created_at": "2022-09-04T14:39:07.440181Z",
"structure_string": "Na12 S12 O30\n1.0\n5.655222 -0.083546 -0.202994\n-0.055446 5.965215 -1.646924\n-0.338545 1.128438 26.806721\nNa S O\n12 12 30\ndirect\n0.253380 0.885608 0.439388 Na\n0.276646 0.884010 0.787027 Na\n0.271518 0.886820 0.109311 Na\n0.245828 0.351265 0.013294 Na\n0.225745 0.339525 0.344142 Na\n0.206928 0.367575 0.685607 Na\n0.700946 0.154761 0.563125 Na\n0.716606 0.109522 0.229262 Na\n0.740640 0.122068 0.888069 Na\n0.750377 0.689230 0.310388 Na\n0.790705 0.665829 0.978459 Na\n0.765354 0.712951 0.660444 Na\n0.232398 0.425235 0.236106 S\n0.264402 0.443132 0.907768 S\n0.216232 0.443535 0.574542 S\n0.229575 0.806767 0.242573 S\n0.233992 0.840376 0.923109 S\n0.170259 0.845382 0.573525 S\n0.743749 0.560317 0.424083 S\n0.763414 0.554829 0.093786 S\n0.748686 0.555057 0.770867 S\n0.761426 0.156370 0.404567 S\n0.781052 0.150201 0.070588 S\n0.815938 0.187695 0.774489 S\n0.015083 0.401016 0.265570 O\n0.045475 0.392411 0.935161 O\n0.003701 0.419262 0.605841 O\n0.225793 0.841250 0.190003 O\n0.158556 0.846426 0.517973 O\n0.337175 0.891883 0.876134 O\n0.451901 0.410319 0.269738 O\n0.483790 0.424207 0.942851 O\n0.442024 0.436328 0.607283 O\n0.324839 0.030044 0.702325 O\n0.529490 0.589067 0.066958 O\n0.513197 0.588240 0.394852 O\n0.513050 0.550262 0.741801 O\n0.449590 0.900460 0.273389 O\n0.427930 0.944020 0.661365 O\n0.558377 0.142013 0.480088 O\n0.584935 0.142714 0.147006 O\n0.618523 0.106395 0.800793 O\n0.824994 0.095238 0.126978 O\n0.038237 0.204294 0.806746 O\n0.802334 0.106057 0.461400 O\n0.998448 0.113270 0.381382 O\n0.016529 0.107756 0.046538 O\n0.842112 0.061224 0.721516 O\n0.949519 0.600215 0.392625 O\n0.964978 0.600632 0.061737 O\n0.945871 0.585536 0.736347 O\n0.011712 0.887940 0.268894 O\n0.966172 0.859655 0.922511 O\n0.932272 0.887106 0.596608 O\n",
"nsites": 54,
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"elements": [
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],
"chemical_system": "Na-O-S",
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"density_atomic": 0.05906439575272957,
"volume": 914.2563690326837,
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"formula_full": "Na12 S12 O30",
"formula_reduced": "Na2S2O5",
"formula_anonymous": "A2B2C5",
"energy": -287.8745098,
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"updated_at": "2021-11-28T01:34:40.876000Z",
"spacegroup": 1
},
{
"id": "mp-1229271",
"created_at": "2022-09-04T14:39:15.174157Z",
"structure_string": "Ba8 Sr4 Gd4 Co8 O30\n1.0\n6.878661 0.000000 0.000000\n-0.060465 11.707960 0.000000\n-0.065496 -5.847170 10.176403\nBa Sr Gd Co O\n8 4 4 8 30\ndirect\n0.670602 0.822396 0.173245 Ba\n0.673644 0.825314 0.651288 Ba\n0.666196 0.347525 0.174101 Ba\n0.173055 0.172133 0.823728 Ba\n0.166216 0.172889 0.344649 Ba\n0.173654 0.653712 0.826969 Ba\n0.984926 0.666311 0.334331 Ba\n0.493872 0.334945 0.665696 Ba\n0.484237 0.999903 0.999832 Sr\n0.983069 0.000525 0.000280 Sr\n0.335045 0.524660 0.049477 Sr\n0.831018 0.047758 0.523018 Sr\n0.339729 0.521350 0.476277 Gd\n0.332486 0.949600 0.474924 Gd\n0.838550 0.475052 0.520778 Gd\n0.831280 0.475977 0.952622 Gd\n0.160968 0.820968 0.173416 Co\n0.167136 0.821383 0.648577 Co\n0.157942 0.353178 0.173433 Co\n0.663029 0.172917 0.821045 Co\n0.654847 0.172049 0.350589 Co\n0.668873 0.648633 0.821706 Co\n0.517725 0.661502 0.331540 Co\n0.035410 0.331767 0.664652 Co\n0.517799 0.061323 0.667835 O\n0.529383 0.336125 0.398620 O\n0.552151 0.601617 0.934018 O\n0.515824 0.066241 0.395657 O\n0.545135 0.331622 0.936861 O\n0.537156 0.603007 0.663113 O\n0.045935 0.937612 0.332861 O\n0.037286 0.663243 0.603816 O\n0.017871 0.396066 0.067858 O\n0.050942 0.934815 0.601685 O\n0.018977 0.669401 0.062087 O\n0.035322 0.401265 0.337357 O\n0.335074 0.757390 0.257172 O\n0.340217 0.748389 0.503074 O\n0.340008 0.500905 0.260485 O\n0.837649 0.254469 0.757930 O\n0.836741 0.258199 0.494993 O\n0.841350 0.502744 0.746213 O\n0.670217 0.580731 0.420490 O\n0.675689 0.584295 0.168667 O\n0.656562 0.824452 0.412644 O\n0.172943 0.420081 0.581250 O\n0.157344 0.418825 0.832698 O\n0.172074 0.170207 0.583725 O\n0.743101 0.086649 0.905779 O\n0.745436 0.096033 0.184368 O\n0.740930 0.820787 0.906804 O\n0.243074 0.906775 0.088467 O\n0.239018 0.907726 0.820666 O\n0.248084 0.186556 0.096637 O\n",
"nsites": 54,
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"elements": [
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],
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"density": 6.138282398652738,
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"volume": 819.5575095161147,
"volume_molar": 9.139797561520522,
"formula_full": "Ba8 Sr4 Gd4 Co8 O30",
"formula_reduced": "Ba4Sr2Gd2Co4O15",
"formula_anonymous": "A2B2C4D4E15",
"energy": -390.91463679,
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},
{
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"formula_full": "Mg2 H12 S8 O32",
"formula_reduced": "MgH6(SO4)4",
"formula_anonymous": "AB4C6D16",
"energy": -329.89173043,
"energy_per_atom": -6.109106119074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.90773043,
"band_gap": 5.9617,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007682,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.089000Z",
"spacegroup": 14
},
{
"id": "mp-559037",
"created_at": "2022-09-04T14:39:11.494604Z",
"structure_string": "Rb6 Nb12 S2 Br34\n1.0\n9.690396 8.912235 0.000000\n-9.690396 8.912235 0.000000\n0.000000 0.215757 9.593443\nRb Nb S Br\n6 12 2 34\ndirect\n0.167973 0.274562 0.832157 Rb\n0.544550 0.455450 0.750000 Rb\n0.274562 0.167973 0.332157 Rb\n0.725438 0.832027 0.667843 Rb\n0.455450 0.544550 0.250000 Rb\n0.832027 0.725438 0.167843 Rb\n0.301369 0.947413 0.738115 Nb\n0.382619 0.760086 0.856373 Nb\n0.803637 0.164250 0.019749 Nb\n0.617381 0.239914 0.143627 Nb\n0.835750 0.196363 0.480251 Nb\n0.164250 0.803637 0.519749 Nb\n0.760086 0.382619 0.356373 Nb\n0.239914 0.617381 0.643627 Nb\n0.947413 0.301369 0.238115 Nb\n0.052587 0.698631 0.761885 Nb\n0.196363 0.835750 0.980251 Nb\n0.698631 0.052587 0.261885 Nb\n0.777443 0.222557 0.250000 S\n0.222557 0.777443 0.750000 S\n0.640716 0.201224 0.880739 Br\n0.434872 0.309443 0.062190 Br\n0.881543 0.118457 0.750000 Br\n0.031127 0.255206 0.476693 Br\n0.489367 0.935008 0.816423 Br\n0.690557 0.565128 0.437810 Br\n0.438223 0.688966 0.604566 Br\n0.144362 0.362913 0.165613 Br\n0.349783 0.900911 0.474627 Br\n0.561777 0.311034 0.395434 Br\n0.362913 0.144362 0.665613 Br\n0.873052 0.009886 0.389506 Br\n0.900911 0.349783 0.974627 Br\n0.009886 0.873052 0.889506 Br\n0.118457 0.881543 0.250000 Br\n0.688966 0.438223 0.104566 Br\n0.064992 0.510633 0.683577 Br\n0.565128 0.690557 0.937810 Br\n0.255206 0.031127 0.976693 Br\n0.099089 0.650217 0.025373 Br\n0.990114 0.126948 0.110494 Br\n0.126948 0.990114 0.610494 Br\n0.650217 0.099089 0.525373 Br\n0.311034 0.561777 0.895434 Br\n0.201224 0.640716 0.380739 Br\n0.510633 0.064992 0.183577 Br\n0.309443 0.434872 0.562190 Br\n0.359284 0.798776 0.119261 Br\n0.968873 0.744794 0.523307 Br\n0.798776 0.359284 0.619261 Br\n0.855638 0.637087 0.834387 Br\n0.744794 0.968873 0.023307 Br\n0.935008 0.489367 0.316423 Br\n0.637087 0.855638 0.334387 Br\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"S",
"Br"
],
"chemical_system": "Br-Nb-Rb-S",
"density": 4.417862098842893,
"density_atomic": 0.0325882553131158,
"volume": 1657.0386932701674,
"volume_molar": 18.4794819548878,
"formula_full": "Rb6 Nb12 S2 Br34",
"formula_reduced": "Rb3Nb6SBr17",
"formula_anonymous": "AB3C6D17",
"energy": -272.41802418,
"energy_per_atom": -5.044778225555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.25602418,
"band_gap": 0.5826,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00021,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.241000Z",
"spacegroup": 15
}
]
}