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{
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{
"id": "mp-1208620",
"created_at": "2022-09-04T14:47:59.904459Z",
"structure_string": "Zn24 Si2 Ni8\n1.0\n-15.996837 -15.996837 0.000000\n-15.996837 -0.000000 -15.996837\n0.000000 -15.996837 -15.996837\nZn Si Ni\n24 2 8\ndirect\n0.560286 0.560286 0.189989 Zn\n0.689440 0.189989 0.560286 Zn\n0.189989 0.689440 0.560286 Zn\n0.560286 0.189989 0.560286 Zn\n0.060560 0.189714 0.560011 Zn\n0.189714 0.189714 0.560011 Zn\n0.560286 0.560286 0.689440 Zn\n0.189989 0.560286 0.689440 Zn\n0.189714 0.560011 0.189714 Zn\n0.060560 0.560011 0.189714 Zn\n0.689440 0.560286 0.189989 Zn\n0.189714 0.060560 0.189714 Zn\n0.560011 0.060560 0.189714 Zn\n0.560286 0.689440 0.560286 Zn\n0.560011 0.189714 0.060560 Zn\n0.189714 0.189714 0.060560 Zn\n0.189989 0.560286 0.560286 Zn\n0.560286 0.189989 0.689440 Zn\n0.689440 0.560286 0.560286 Zn\n0.560286 0.689440 0.189989 Zn\n0.189714 0.560011 0.060560 Zn\n0.560011 0.189714 0.189714 Zn\n0.189714 0.060560 0.560011 Zn\n0.060560 0.189714 0.189714 Zn\n-0.000000 -0.000000 0.000000 Si\n0.750000 0.750000 0.750000 Si\n0.787865 0.787865 0.787865 Ni\n0.636404 0.787865 0.787865 Ni\n0.787865 0.636404 0.787865 Ni\n0.113596 0.962135 0.962135 Ni\n0.962135 0.962135 0.962135 Ni\n0.787865 0.787865 0.636404 Ni\n0.962135 0.113596 0.962135 Ni\n0.962135 0.962135 0.113596 Ni\n",
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"formula_full": "Zn24 Si2 Ni8",
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"spacegroup": 227
},
{
"id": "mp-1101382",
"created_at": "2022-09-04T14:47:59.930888Z",
"structure_string": "Sc2 Cr2 O8\n1.0\n-3.485678 3.384698 3.071425\n3.485688 -3.384683 3.071421\n3.485665 3.384669 -3.071409\nSc Cr O\n2 2 8\ndirect\n0.863656 0.113657 0.750002 Sc\n0.136357 0.886358 0.250003 Sc\n0.633231 0.383241 0.249988 Cr\n0.366706 0.616691 0.749994 Cr\n0.804501 0.362577 0.058060 O\n0.252361 0.191432 0.060919 O\n0.630514 0.191449 0.439082 O\n0.804516 0.746442 0.441943 O\n0.195496 0.253558 0.558057 O\n0.369505 0.808574 0.560927 O\n0.747651 0.808581 0.939078 O\n0.195506 0.637440 0.941946 O\n",
"nsites": 12,
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],
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"density": 3.687773685384773,
"density_atomic": 0.08278973259812183,
"volume": 144.94550982850055,
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"formula_full": "Sc2 Cr2 O8",
"formula_reduced": "ScCrO4",
"formula_anonymous": "ABC4",
"energy": -103.06273772999998,
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"updated_at": "2021-11-28T01:38:27.216000Z",
"spacegroup": 74
},
{
"id": "mp-5926",
"created_at": "2022-09-04T14:47:59.952153Z",
"structure_string": "K4 Ca4 F12\n1.0\n6.209429 0.000000 0.000000\n0.000000 6.314057 0.000000\n0.000000 0.000000 8.841767\nK Ca F\n4 4 12\ndirect\n0.491485 0.038450 0.250000 K\n0.991485 0.461550 0.750000 K\n0.008515 0.538450 0.250000 K\n0.508515 0.961550 0.750000 K\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.207128 0.291409 0.457968 F\n0.707128 0.208591 0.542032 F\n0.292872 0.791409 0.042032 F\n0.792872 0.708591 0.957968 F\n0.792872 0.708591 0.542032 F\n0.292872 0.791409 0.457968 F\n0.707128 0.208591 0.957968 F\n0.207128 0.291409 0.042032 F\n0.920319 0.972522 0.250000 F\n0.420319 0.527478 0.750000 F\n0.579681 0.472522 0.250000 F\n0.079681 0.027478 0.750000 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 2.609132358702981,
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"volume": 346.65640582695755,
"volume_molar": 10.438068356228113,
"formula_full": "K4 Ca4 F12",
"formula_reduced": "KCaF3",
"formula_anonymous": "ABC3",
"energy": -109.90015161,
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"updated_at": "2021-11-28T01:38:30.331000Z",
"spacegroup": 62
},
{
"id": "mp-542752",
"created_at": "2022-09-04T14:48:00.216562Z",
"structure_string": "Ce4 Co2 Sn5\n1.0\n2.213002 7.033145 0.000000\n-2.213002 7.033145 0.000000\n0.000000 6.783703 8.652406\nCe Co Sn\n4 2 5\ndirect\n0.068245 0.068245 0.777947 Ce\n0.931755 0.931755 0.222053 Ce\n0.333518 0.333518 0.780759 Ce\n0.666482 0.666482 0.219241 Ce\n0.765219 0.765219 0.651381 Co\n0.234781 0.234781 0.348619 Co\n0.374674 0.374674 0.046614 Sn\n0.625326 0.625326 0.953386 Sn\n0.000000 0.000000 0.500000 Sn\n0.350062 0.350062 0.474503 Sn\n0.649938 0.649938 0.525497 Sn\n",
"nsites": 11,
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"elements": [
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"Co",
"Sn"
],
"chemical_system": "Ce-Co-Sn",
"density": 7.8414631473569925,
"density_atomic": 0.040840817067288086,
"volume": 269.33839207665056,
"volume_molar": 14.745397355978712,
"formula_full": "Ce4 Co2 Sn5",
"formula_reduced": "Ce4Co2Sn5",
"formula_anonymous": "A2B4C5",
"energy": -63.6402811,
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"updated_at": "2021-11-28T01:38:24.749000Z",
"spacegroup": 12
},
{
"id": "mp-795639",
"created_at": "2022-09-04T14:48:00.236392Z",
"structure_string": "Rb2 Be4 Pt3\n1.0\n0.000000 5.092318 6.449121\n3.278163 0.000000 6.449121\n3.278163 5.092318 0.000000\nRb Be Pt\n2 4 3\ndirect\n0.348684 0.348684 0.651316 Rb\n0.651316 0.651316 0.348684 Rb\n0.077971 0.723624 0.276376 Be\n0.922029 0.276376 0.723624 Be\n0.276376 0.922029 0.077971 Be\n0.723624 0.077971 0.922029 Be\n0.000000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 9,
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"elements": [
"Rb",
"Be",
"Pt"
],
"chemical_system": "Be-Pt-Rb",
"density": 6.10980386872789,
"density_atomic": 0.041799003483173336,
"volume": 215.3161379462803,
"volume_molar": 14.407378784578635,
"formula_full": "Rb2 Be4 Pt3",
"formula_reduced": "Rb2Be4Pt3",
"formula_anonymous": "A2B3C4",
"energy": -33.8675422,
"energy_per_atom": -3.7630602444444445,
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"updated_at": "2021-11-28T01:38:30.945000Z",
"spacegroup": 69
},
{
"id": "mp-777553",
"created_at": "2022-09-04T14:48:00.416437Z",
"structure_string": "Li6 Fe6 F24\n1.0\n3.884485 -6.728125 0.000000\n3.884485 6.728125 0.000000\n0.000000 0.000000 7.917478\nLi Fe F\n6 6 24\ndirect\n0.954753 0.800949 0.055369 Li\n0.996308 0.347227 0.999587 Li\n0.350919 0.003692 0.666254 Li\n0.199051 0.153804 0.388702 Li\n0.652773 0.649081 0.332920 Li\n0.846196 0.045247 0.722036 Li\n0.129511 0.662162 0.381390 Fe\n0.337838 0.467350 0.714723 Fe\n0.532650 0.870489 0.048057 Fe\n0.407398 0.241536 0.064380 Fe\n0.834138 0.592602 0.731047 Fe\n0.758464 0.165862 0.397713 Fe\n0.274309 0.707359 0.157926 F\n0.377444 0.016526 0.925459 F\n0.100454 0.732430 0.631665 F\n0.983474 0.360918 0.258792 F\n0.267570 0.368024 0.964999 F\n0.311212 0.231495 0.616090 F\n0.433051 0.725691 0.824592 F\n0.292641 0.566949 0.491259 F\n0.631976 0.899546 0.298332 F\n0.145498 0.059425 0.149742 F\n0.447597 0.382271 0.271810 F\n0.292805 0.945174 0.405219 F\n0.639082 0.622556 0.592126 F\n0.574107 0.406121 0.850596 F\n0.652369 0.707195 0.071885 F\n0.913926 0.854502 0.816409 F\n0.920283 0.688788 0.282757 F\n0.832014 0.425893 0.517263 F\n0.617729 0.065326 0.605144 F\n0.934674 0.552403 0.938477 F\n0.593879 0.167986 0.183929 F\n0.054826 0.347631 0.738552 F\n0.940575 0.086074 0.483075 F\n0.768505 0.079717 0.949424 F\n",
"nsites": 36,
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"elements": [
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"Fe",
"F"
],
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"density": 3.34103986858769,
"density_atomic": 0.08698775839368861,
"volume": 413.8513356910687,
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"formula_full": "Li6 Fe6 F24",
"formula_reduced": "LiFeF4",
"formula_anonymous": "ABC4",
"energy": -207.05963425,
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"updated_at": "2021-11-28T01:38:28.739000Z",
"spacegroup": 144
},
{
"id": "mp-1020594",
"created_at": "2022-09-04T14:48:00.083959Z",
"structure_string": "Zn8 Si4 O16\n1.0\n5.142864 0.000000 0.000000\n0.000000 6.743913 0.000000\n0.000000 0.000000 10.435498\nZn Si O\n8 4 16\ndirect\n0.674034 0.999367 0.655626 Zn\n0.825966 0.500633 0.155626 Zn\n0.325966 0.499367 0.344374 Zn\n0.174034 0.000633 0.844374 Zn\n0.325966 0.000633 0.344374 Zn\n0.174034 0.499367 0.844374 Zn\n0.674034 0.500633 0.655626 Zn\n0.825966 0.999367 0.155626 Zn\n0.176534 0.250000 0.593018 Si\n0.323466 0.250000 0.093018 Si\n0.823466 0.750000 0.406982 Si\n0.676534 0.750000 0.906982 Si\n0.857779 0.250000 0.612045 O\n0.642221 0.250000 0.112045 O\n0.142221 0.750000 0.387955 O\n0.357779 0.750000 0.887955 O\n0.235940 0.250000 0.941418 O\n0.264060 0.250000 0.441418 O\n0.764060 0.750000 0.058582 O\n0.735940 0.750000 0.558582 O\n0.294214 0.050631 0.663964 O\n0.205786 0.449369 0.163964 O\n0.705786 0.550631 0.336036 O\n0.794214 0.949369 0.836036 O\n0.705786 0.949369 0.336036 O\n0.794214 0.550631 0.836036 O\n0.294214 0.449369 0.663964 O\n0.205786 0.050631 0.163964 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 361.9346629292306,
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"formula_full": "Zn8 Si4 O16",
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"formula_anonymous": "AB2C4",
"energy": -179.18405183,
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"updated_at": "2021-11-28T01:38:31.624000Z",
"spacegroup": 62
},
{
"id": "mp-1044608",
"created_at": "2022-09-04T14:48:00.231320Z",
"structure_string": "Ba6 Sb6 F33\n1.0\n4.031778 -6.983245 0.000000\n4.031778 6.983245 0.000000\n0.000000 0.000000 14.823706\nBa Sb F\n6 6 33\ndirect\n0.544584 0.173363 0.656642 Ba\n0.121948 0.397340 0.804250 Ba\n0.628779 0.455416 0.989975 Ba\n0.602660 0.724608 0.470917 Ba\n0.275392 0.878052 0.137584 Ba\n0.826637 0.371221 0.323309 Ba\n0.533849 0.939000 0.895094 Sb\n0.846704 0.798965 0.732756 Sb\n0.201035 0.047740 0.399423 Sb\n0.405151 0.466151 0.228428 Sb\n0.952260 0.153296 0.066089 Sb\n0.061000 0.594849 0.561761 Sb\n0.656588 0.016206 0.062589 F\n0.298031 0.689912 0.943791 F\n0.359618 0.343412 0.395922 F\n0.120105 0.488329 0.452677 F\n0.553620 0.322282 0.178857 F\n0.003853 0.583950 0.194083 F\n0.511671 0.631775 0.119343 F\n0.416050 0.419903 0.860750 F\n0.768662 0.446380 0.512191 F\n0.247396 0.254505 0.073207 F\n0.368225 0.879895 0.786010 F\n0.983794 0.640382 0.729256 F\n0.398498 0.052766 0.964168 F\n0.931504 0.388707 0.019134 F\n0.654268 0.601502 0.297502 F\n0.310088 0.608119 0.610458 F\n0.964950 0.123195 0.930111 F\n0.007109 0.752604 0.406540 F\n0.959800 0.067470 0.409275 F\n0.947234 0.345732 0.630835 F\n0.107670 0.040200 0.742609 F\n0.611293 0.542796 0.685801 F\n0.457204 0.068496 0.352467 F\n0.158245 0.035050 0.263444 F\n0.745495 0.992891 0.739874 F\n0.677718 0.231338 0.845524 F\n0.391881 0.701969 0.277124 F\n0.816388 0.738858 0.869430 F\n0.922471 0.183612 0.202763 F\n0.932530 0.892330 0.075942 F\n0.580097 0.996147 0.527417 F\n0.876805 0.841755 0.596778 F\n0.261142 0.077529 0.536097 F\n",
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"volume": 834.7197291779042,
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"formula_full": "Ba6 Sb6 F33",
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"energy": -243.34228117000004,
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{
"id": "mp-541950",
"created_at": "2022-09-04T14:48:00.551983Z",
"structure_string": "Ga1 N5 O14\n1.0\n3.083272 6.643500 0.000000\n-3.083272 6.643500 0.000000\n0.000000 6.183780 6.772270\nGa N O\n1 5 14\ndirect\n0.006085 0.993915 0.000000 Ga\n0.872451 0.455335 0.683832 N\n0.544665 0.127549 0.316168 N\n0.143286 0.589018 0.976303 N\n0.410982 0.856714 0.023697 N\n0.153913 0.846087 0.500000 N\n0.986749 0.329235 0.812405 O\n0.670765 0.013251 0.187595 O\n0.747289 0.372430 0.710777 O\n0.627570 0.252711 0.289223 O\n0.902852 0.649387 0.548049 O\n0.350613 0.097148 0.451951 O\n0.076354 0.831768 0.850628 O\n0.168232 0.923646 0.149372 O\n0.133670 0.558398 0.132436 O\n0.441602 0.866330 0.867564 O\n0.205648 0.422243 0.935076 O\n0.577757 0.794352 0.064924 O\n0.338981 0.661019 0.500000 O\n0.968735 0.031265 0.500000 O\n",
"nsites": 20,
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"formula_anonymous": "AB5C14",
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{
"id": "mp-1222277",
"created_at": "2022-09-04T14:48:00.568980Z",
"structure_string": "Li1 Sb1 Se2\n1.0\n4.080893 0.000000 0.000000\n0.000000 4.080893 0.000000\n0.000000 0.000000 5.583551\nLi Sb Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
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},
{
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"created_at": "2022-09-04T14:48:00.602369Z",
"structure_string": "Rb3 Se3 O12\n1.0\n3.863287 10.268765 0.000000\n-3.863287 10.268765 0.000000\n0.000000 1.001504 4.433885\nRb Se O\n3 3 12\ndirect\n0.493460 0.506540 0.000000 Rb\n0.245788 0.083899 0.417572 Rb\n0.916101 0.754212 0.582428 Rb\n0.998207 0.001793 0.000000 Se\n0.742866 0.587953 0.290744 Se\n0.412047 0.257134 0.709256 Se\n0.182422 0.945463 0.042670 O\n0.054537 0.817578 0.957330 O\n0.891014 0.163832 0.697406 O\n0.836168 0.108986 0.302594 O\n0.843715 0.421794 0.059577 O\n0.578206 0.156285 0.940423 O\n0.553703 0.656888 0.470579 O\n0.343112 0.446297 0.529421 O\n0.901324 0.488411 0.537825 O\n0.511589 0.098676 0.462175 O\n0.698262 0.762121 0.096400 O\n0.237879 0.301738 0.903600 O\n",
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"elements": [
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],
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"density": 3.234633931164582,
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"formula_full": "Rb3 Se3 O12",
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"updated_at": "2021-11-28T01:38:26.214000Z",
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{
"id": "mp-864954",
"created_at": "2022-09-04T14:48:04.541866Z",
"structure_string": "Mg2 Mo2 N4\n1.0\n1.467243 -2.541340 0.000000\n1.467243 2.541340 0.000000\n0.000000 0.000000 10.604531\nMg Mo N\n2 2 4\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.750000 Mo\n0.666667 0.333333 0.250000 Mo\n0.666667 0.333333 0.627370 N\n0.666667 0.333333 0.872630 N\n0.333333 0.666667 0.127370 N\n0.333333 0.666667 0.372630 N\n",
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],
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"formula_full": "Mg2 Mo2 N4",
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"updated_at": "2021-11-28T01:38:22.111000Z",
"spacegroup": 194
}
]
}