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{
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"results": [
{
"id": "mp-1093964",
"created_at": "2022-09-04T14:48:01.363749Z",
"structure_string": "Ti2 Zn1 Mo1\n1.0\n-5.008543 5.375314 7.597568\n5.008543 -5.375314 7.597568\n5.008543 5.375314 -7.597568\nTi Zn Mo\n2 1 1\ndirect\n0.000000 0.285226 0.285226 Ti\n0.000000 0.714774 0.714774 Ti\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Mo\n",
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"formula_full": "Ti2 Zn1 Mo1",
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{
"id": "mp-1215466",
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},
{
"id": "mp-673245",
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"structure_string": "Cu4 I4\n1.0\n8.577543 0.000000 0.000000\n0.000000 4.285971 0.000000\n0.000000 4.289747 6.065519\nCu I\n4 4\ndirect\n0.377027 0.839560 0.723716 Cu\n0.622973 0.839560 0.223716 Cu\n0.870330 0.771623 0.739374 Cu\n0.129670 0.771623 0.239374 Cu\n0.373677 0.077197 0.977881 I\n0.626323 0.077197 0.477881 I\n0.876619 0.030320 0.986128 I\n0.123381 0.030320 0.486128 I\n",
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"elements": [
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"density": 5.672977198802108,
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"formula_full": "Cu4 I4",
"formula_reduced": "CuI",
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"updated_at": "2021-11-28T01:38:22.717000Z",
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},
{
"id": "mp-758679",
"created_at": "2022-09-04T14:48:01.171492Z",
"structure_string": "Li4 V5 O9 F1\n1.0\n5.233626 0.051873 0.006845\n0.916703 5.104112 -0.021403\n2.631983 2.180786 7.263912\nLi V O F\n4 5 9 1\ndirect\n0.496503 0.706520 0.097358 Li\n0.493948 0.093858 0.314440 Li\n0.505416 0.507478 0.491663 Li\n0.516793 0.315909 0.898882 Li\n0.999658 0.996225 0.005950 V\n0.999900 0.395335 0.198237 V\n0.991441 0.194519 0.597024 V\n0.989972 0.794502 0.403871 V\n0.992194 0.616636 0.799715 V\n0.226847 0.046489 0.151271 O\n0.222917 0.440774 0.361547 O\n0.211134 0.844435 0.552132 O\n0.214204 0.644793 0.961684 O\n0.776280 0.355603 0.035461 O\n0.776944 0.159251 0.431675 O\n0.769497 0.747809 0.249941 O\n0.782822 0.532900 0.652013 O\n0.783710 0.968031 0.849029 O\n0.241471 0.260446 0.753306 F\n",
"nsites": 19,
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"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
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"density_atomic": 0.09800955431053883,
"volume": 193.85865116577676,
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"formula_full": "Li4 V5 O9 F1",
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"formula_anonymous": "AB4C5D9",
"energy": -147.17914299,
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"updated_at": "2021-11-28T01:38:25.027000Z",
"spacegroup": 1
},
{
"id": "mp-20497",
"created_at": "2022-09-04T14:48:01.191088Z",
"structure_string": "Sr2 In4 Ir2\n1.0\n2.170173 -5.581265 0.000000\n2.170173 5.581265 0.000000\n0.000000 0.000000 8.186791\nSr In Ir\n2 4 2\ndirect\n0.939242 0.060758 0.750000 Sr\n0.060758 0.939242 0.250000 Sr\n0.654524 0.345476 0.947338 In\n0.654524 0.345476 0.552662 In\n0.345476 0.654524 0.052662 In\n0.345476 0.654524 0.447338 In\n0.219988 0.780012 0.750000 Ir\n0.780012 0.219988 0.250000 Ir\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "In-Ir-Sr",
"density": 8.531581969619657,
"density_atomic": 0.040338457617406925,
"volume": 198.32191096339355,
"volume_molar": 14.92903079517179,
"formula_full": "Sr2 In4 Ir2",
"formula_reduced": "SrIn2Ir",
"formula_anonymous": "ABC2",
"energy": -35.32367693,
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"updated_at": "2021-11-28T01:38:30.096000Z",
"spacegroup": 63
},
{
"id": "mp-1198795",
"created_at": "2022-09-04T14:48:01.312773Z",
"structure_string": "K8 Si8 O24\n1.0\n5.044239 -5.899196 0.000000\n5.044239 5.899196 0.000000\n0.000000 0.000000 11.261609\nK Si O\n8 8 24\ndirect\n0.986018 0.486018 0.250000 K\n0.513982 0.013982 0.750000 K\n0.013982 0.513982 0.750000 K\n0.486018 0.986018 0.250000 K\n0.321612 0.321612 0.468457 K\n0.678388 0.678388 0.531543 K\n0.178388 0.178388 0.968457 K\n0.821612 0.821612 0.031543 K\n0.991242 0.991242 0.315971 Si\n0.008758 0.008758 0.684029 Si\n0.508758 0.508758 0.815971 Si\n0.491242 0.491242 0.184029 Si\n0.195946 0.804054 0.500000 Si\n0.695946 0.304054 0.000000 Si\n0.804054 0.195946 0.500000 Si\n0.304054 0.695946 0.000000 Si\n0.044561 0.044561 0.180355 O\n0.955439 0.955439 0.819645 O\n0.455439 0.455439 0.680355 O\n0.544561 0.544561 0.319645 O\n0.158591 0.937107 0.390678 O\n0.062893 0.841409 0.609322 O\n0.562893 0.341409 0.890678 O\n0.658591 0.437107 0.109322 O\n0.841409 0.062893 0.609322 O\n0.937107 0.158591 0.390678 O\n0.437107 0.658591 0.109322 O\n0.341409 0.562893 0.890678 O\n0.833227 0.833227 0.290418 O\n0.166773 0.166773 0.709582 O\n0.666773 0.666773 0.790418 O\n0.333227 0.333227 0.209582 O\n0.160271 0.599649 0.465618 O\n0.400351 0.839729 0.534382 O\n0.900351 0.339729 0.965618 O\n0.660271 0.099649 0.034382 O\n0.839729 0.400351 0.534382 O\n0.599649 0.160271 0.465618 O\n0.099649 0.660271 0.034382 O\n0.339729 0.900351 0.965618 O\n",
"nsites": 40,
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"elements": [
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"Si",
"O"
],
"chemical_system": "K-O-Si",
"density": 2.2829940414630667,
"density_atomic": 0.059681684102911296,
"volume": 670.2223739368103,
"volume_molar": 10.090433690872068,
"formula_full": "K8 Si8 O24",
"formula_reduced": "KSiO3",
"formula_anonymous": "ABC3",
"energy": -269.62501508,
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"updated_at": "2021-11-28T01:38:21.545000Z",
"spacegroup": 64
},
{
"id": "mp-1076058",
"created_at": "2022-09-04T14:48:01.428847Z",
"structure_string": "Sr4 Ca4 Mn5 Fe3 O24\n1.0\n7.714186 0.000000 0.000000\n0.001978 -7.714531 0.000000\n0.000032 -0.000140 -7.755728\nSr Ca Mn Fe O\n4 4 5 3 24\ndirect\n0.749617 0.250342 0.250856 Sr\n0.250417 0.250376 0.250645 Sr\n0.250494 0.250354 0.749315 Sr\n0.749553 0.749625 0.749285 Sr\n0.749274 0.749448 0.251037 Ca\n0.250733 0.749446 0.251322 Ca\n0.749282 0.250548 0.748783 Ca\n0.250599 0.749473 0.748732 Ca\n0.500043 0.501288 0.999965 Mn\n0.999943 0.998849 0.500066 Mn\n0.500059 0.998583 0.500070 Mn\n0.999955 0.501424 0.500066 Mn\n0.500062 0.501182 0.500088 Mn\n0.999960 0.998658 0.999955 Fe\n0.500039 0.998665 0.999966 Fe\n0.999960 0.501280 0.999974 Fe\n0.999941 0.994536 0.252501 O\n0.500038 0.994747 0.254294 O\n0.999946 0.505203 0.254317 O\n0.499985 0.506100 0.250730 O\n0.000107 0.998691 0.747507 O\n0.499931 0.998766 0.745682 O\n0.000087 0.501215 0.745672 O\n0.499995 0.500897 0.749238 O\n0.998112 0.248349 0.998072 O\n0.502031 0.252669 0.997976 O\n0.001706 0.751611 0.001754 O\n0.498142 0.747164 0.001867 O\n0.997362 0.249577 0.502493 O\n0.502658 0.250294 0.502650 O\n0.002561 0.750461 0.497655 O\n0.497407 0.749769 0.497440 O\n0.751621 0.998718 0.000075 O\n0.248370 0.995104 0.999966 O\n0.747241 0.501272 0.000074 O\n0.252760 0.505146 0.999959 O\n0.750425 0.999292 0.499940 O\n0.249569 0.994106 0.500046 O\n0.749733 0.500762 0.499949 O\n0.250281 0.506009 0.500018 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.810156628406495,
"density_atomic": 0.08666381181033467,
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"formula_full": "Sr4 Ca4 Mn5 Fe3 O24",
"formula_reduced": "Sr4Ca4Mn5(FeO8)3",
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"updated_at": "2021-11-28T01:38:18.598000Z",
"spacegroup": 1
},
{
"id": "mp-1247392",
"created_at": "2022-09-04T14:48:01.471957Z",
"structure_string": "Mg2 Fe2 W2 S8\n1.0\n6.371106 0.001750 3.680306\n2.078718 5.848475 3.766358\n0.063158 0.146357 7.257110\nMg Fe W S\n2 2 2 8\ndirect\n0.858089 0.890224 0.890069 Mg\n0.122644 0.126942 0.127054 Mg\n0.479338 0.524047 0.523978 Fe\n0.975113 0.523370 0.523240 Fe\n0.514973 0.523092 0.946412 W\n0.514912 0.946436 0.523023 W\n0.755452 0.745078 0.745210 S\n0.273436 0.246540 0.707002 S\n0.273399 0.706970 0.246640 S\n0.708949 0.254589 0.254603 S\n0.744278 0.289272 0.723875 S\n0.252625 0.745658 0.745752 S\n0.282668 0.253771 0.253772 S\n0.744129 0.724005 0.289371 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.885745833920048,
"density_atomic": 0.05250695831161903,
"volume": 266.6313275454389,
"volume_molar": 11.46922418217356,
"formula_full": "Mg2 Fe2 W2 S8",
"formula_reduced": "MgFeWS4",
"formula_anonymous": "ABCD4",
"energy": -91.39724008,
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"updated_at": "2021-11-28T01:38:25.774000Z",
"spacegroup": 44
},
{
"id": "mp-1176927",
"created_at": "2022-09-04T14:48:01.516969Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n9.836161 0.000000 0.000000\n4.900150 8.554856 0.000000\n0.057405 0.039569 13.937874\nLi V P O\n12 6 16 58\ndirect\n0.682910 0.090012 0.441548 Li\n0.225939 0.689064 0.441684 Li\n0.333018 0.331489 0.619295 Li\n0.337798 0.329729 0.114104 Li\n0.090237 0.683843 0.935419 Li\n0.227122 0.091322 0.934594 Li\n0.904206 0.772384 0.563342 Li\n0.090010 0.222870 0.443729 Li\n0.772779 0.910076 0.057865 Li\n0.905224 0.316818 0.054735 Li\n0.773543 0.323455 0.563648 Li\n0.322620 0.773745 0.056864 Li\n0.997872 0.568687 0.752647 V\n0.996608 0.435128 0.249145 V\n0.568376 0.999312 0.252040 V\n0.437133 0.991913 0.744606 V\n0.565442 0.432637 0.754563 V\n0.434675 0.568397 0.252019 V\n0.680997 0.231174 0.158422 P\n0.682291 0.089203 0.659088 P\n0.230582 0.678919 0.657410 P\n0.331906 0.331974 0.873013 P\n0.331027 0.334679 0.373595 P\n0.091092 0.679652 0.158788 P\n0.912777 0.766790 0.342335 P\n0.230888 0.089031 0.155558 P\n0.766354 0.913194 0.843630 P\n0.091743 0.230410 0.658078 P\n0.911799 0.317565 0.841060 P\n0.667847 0.664484 0.626324 P\n0.668059 0.668551 0.126334 P\n0.767681 0.317095 0.343752 P\n0.315389 0.916044 0.341562 P\n0.319136 0.767999 0.840897 P\n0.752303 0.244614 0.434982 O\n0.668169 0.251824 0.657518 O\n0.763267 0.993275 0.934119 O\n0.660562 0.083516 0.161130 O\n0.514971 0.374484 0.174437 O\n0.478555 0.335574 0.828538 O\n0.374779 0.513843 0.673186 O\n0.241411 0.755306 0.931401 O\n0.256911 0.663372 0.160163 O\n0.484104 0.187276 0.335976 O\n0.514834 0.112344 0.673714 O\n0.326526 0.487571 0.334985 O\n0.331939 0.333983 0.980850 O\n0.327965 0.334631 0.481342 O\n0.184305 0.486861 0.836609 O\n0.373499 0.112363 0.173887 O\n0.331454 0.183948 0.834005 O\n0.081065 0.660673 0.662274 O\n0.002812 0.787110 0.249998 O\n0.001077 0.756667 0.432024 O\n0.002552 0.756554 0.069075 O\n0.113142 0.513722 0.174177 O\n0.182174 0.332683 0.331992 O\n0.916189 0.748028 0.838902 O\n0.111009 0.375857 0.673931 O\n0.254617 0.086539 0.659297 O\n0.788389 0.000571 0.750220 O\n0.757848 0.997270 0.569280 O\n0.232676 0.008940 0.426898 O\n0.750017 0.917460 0.340574 O\n0.900022 0.620039 0.325257 O\n0.081502 0.251419 0.156630 O\n0.813893 0.669965 0.666365 O\n0.907604 0.475831 0.822109 O\n0.004243 0.242996 0.930543 O\n0.997232 0.246081 0.569797 O\n0.000987 0.211215 0.749539 O\n0.913985 0.334867 0.342192 O\n0.674666 0.813508 0.166705 O\n0.617122 0.904194 0.825709 O\n0.818947 0.515587 0.170370 O\n0.676096 0.659490 0.019962 O\n0.666971 0.664559 0.519792 O\n0.663846 0.516764 0.668662 O\n0.475955 0.908100 0.321858 O\n0.519698 0.814250 0.671281 O\n0.747624 0.341191 0.840171 O\n0.783514 0.208388 0.254587 O\n0.768817 0.237539 0.073965 O\n0.617215 0.476240 0.322882 O\n0.517554 0.671309 0.167549 O\n0.479755 0.621796 0.825218 O\n0.331698 0.917379 0.840219 O\n0.245296 0.998863 0.065834 O\n0.214349 0.995004 0.245221 O\n0.337463 0.749120 0.340548 O\n0.235367 0.755229 0.566736 O\n0.210785 0.785657 0.749451 O\n",
"nsites": 92,
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"elements": [
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"O"
],
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"density_atomic": 0.07844277715138565,
"volume": 1172.8294604161,
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"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -695.65162089,
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}