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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=10370",
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"results": [
{
"id": "mp-29416",
"created_at": "2022-09-04T14:42:13.754530Z",
"structure_string": "Pr20 C8 Br36\n1.0\n19.469115 0.000000 0.000000\n0.000000 10.361390 0.000000\n0.000000 6.884425 10.081202\nPr C Br\n20 8 36\ndirect\n0.416176 0.177402 0.519766 Pr\n0.916176 0.822598 0.980234 Pr\n0.583824 0.822598 0.480234 Pr\n0.083824 0.177402 0.019766 Pr\n0.232653 0.163405 0.407727 Pr\n0.732653 0.836595 0.092273 Pr\n0.767347 0.836595 0.592273 Pr\n0.267347 0.163405 0.907727 Pr\n0.277011 0.594307 0.273042 Pr\n0.777011 0.405693 0.226958 Pr\n0.722989 0.405693 0.726958 Pr\n0.222989 0.594307 0.773042 Pr\n0.474103 0.610785 0.264704 Pr\n0.974103 0.389215 0.235296 Pr\n0.525897 0.389215 0.735296 Pr\n0.025897 0.610785 0.764704 Pr\n0.382240 0.382912 0.139663 Pr\n0.882240 0.617088 0.360337 Pr\n0.617760 0.617088 0.860337 Pr\n0.117760 0.382912 0.639663 Pr\n0.382314 0.437380 0.316916 C\n0.882314 0.562620 0.183084 C\n0.617686 0.562620 0.683084 C\n0.117686 0.437380 0.816916 C\n0.325544 0.331964 0.349494 C\n0.825544 0.668036 0.150506 C\n0.674456 0.668036 0.650506 C\n0.174456 0.331964 0.849494 C\n0.469336 0.105672 0.331010 Br\n0.969336 0.894328 0.168990 Br\n0.530664 0.894328 0.668990 Br\n0.030664 0.105672 0.831010 Br\n0.027288 0.668190 0.499594 Br\n0.527288 0.331810 0.000406 Br\n0.972712 0.331810 0.500406 Br\n0.472712 0.668190 0.999594 Br\n0.549421 0.345784 0.498728 Br\n0.049421 0.654216 0.001272 Br\n0.450579 0.654216 0.501272 Br\n0.950579 0.345784 0.998728 Br\n0.372105 0.866300 0.154461 Br\n0.872105 0.133700 0.345539 Br\n0.627895 0.133700 0.845539 Br\n0.127895 0.866300 0.654461 Br\n0.410847 0.141270 0.780396 Br\n0.910847 0.858730 0.719604 Br\n0.589153 0.858730 0.219604 Br\n0.089153 0.141270 0.280396 Br\n0.139938 0.432761 0.350158 Br\n0.639938 0.567239 0.149842 Br\n0.860062 0.567239 0.649842 Br\n0.360062 0.432761 0.850158 Br\n0.177517 0.898501 0.098363 Br\n0.677517 0.101499 0.401637 Br\n0.822483 0.101499 0.901637 Br\n0.322483 0.898501 0.598363 Br\n0.226724 0.153417 0.677610 Br\n0.726724 0.846583 0.822390 Br\n0.773276 0.846583 0.322390 Br\n0.273276 0.153417 0.177610 Br\n0.234995 0.623860 0.505985 Br\n0.734995 0.376140 0.994015 Br\n0.765005 0.376140 0.494015 Br\n0.265005 0.623860 0.005985 Br\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Pr",
"C",
"Br"
],
"chemical_system": "Br-C-Pr",
"density": 4.728352111461849,
"density_atomic": 0.031470484269708755,
"volume": 2033.6515781424384,
"volume_molar": 19.135837594327974,
"formula_full": "Pr20 C8 Br36",
"formula_reduced": "Pr5C2Br9",
"formula_anonymous": "A2B5C9",
"energy": -348.46847887,
"energy_per_atom": -5.44481998234375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.24447887,
"band_gap": 1.4388999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0221379,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.778000Z",
"spacegroup": 14
},
{
"id": "mp-1203724",
"created_at": "2022-09-04T14:47:00.364043Z",
"structure_string": "Na6 La2 Mn6 As6 O30\n1.0\n5.685421 -9.847438 0.000000\n5.685421 9.847438 0.000000\n0.000000 0.000000 6.178155\nNa La Mn As O\n6 2 6 6 30\ndirect\n0.842545 0.739402 0.750000 Na\n0.896857 0.157455 0.750000 Na\n0.260598 0.103143 0.750000 Na\n0.157455 0.260598 0.250000 Na\n0.103143 0.842545 0.250000 Na\n0.739402 0.896857 0.250000 Na\n0.333333 0.666667 0.250000 La\n0.666667 0.333333 0.750000 La\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.214511 0.398395 0.750000 As\n0.183884 0.785489 0.750000 As\n0.601605 0.816116 0.750000 As\n0.785489 0.601605 0.250000 As\n0.816116 0.214511 0.250000 As\n0.398395 0.183884 0.250000 As\n0.523528 0.610697 0.250000 O\n0.087169 0.476472 0.250000 O\n0.389303 0.912831 0.250000 O\n0.476472 0.389303 0.750000 O\n0.912831 0.523528 0.750000 O\n0.610697 0.087169 0.750000 O\n0.309343 0.478106 0.519519 O\n0.168763 0.690657 0.519519 O\n0.521894 0.831237 0.519519 O\n0.690657 0.521894 0.019519 O\n0.831237 0.309343 0.019519 O\n0.478106 0.168763 0.019519 O\n0.690657 0.521894 0.480481 O\n0.831237 0.309343 0.480481 O\n0.478106 0.168763 0.480481 O\n0.309343 0.478106 0.980481 O\n0.168763 0.690657 0.980481 O\n0.521894 0.831237 0.980481 O\n0.077951 0.424246 0.750000 O\n0.346295 0.922049 0.750000 O\n0.575754 0.653705 0.750000 O\n0.922049 0.575754 0.250000 O\n0.653705 0.077951 0.250000 O\n0.424246 0.346295 0.250000 O\n0.148576 0.227746 0.750000 O\n0.079170 0.851424 0.750000 O\n0.772254 0.920830 0.750000 O\n0.851424 0.772254 0.250000 O\n0.920830 0.148576 0.250000 O\n0.227746 0.079170 0.250000 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"La",
"Mn",
"As",
"O"
],
"chemical_system": "As-La-Mn-Na-O",
"density": 4.020319405352548,
"density_atomic": 0.07227620222669254,
"volume": 691.7906372996222,
"volume_molar": 8.332121188536863,
"formula_full": "Na6 La2 Mn6 As6 O30",
"formula_reduced": "Na3LaMn3(AsO5)3",
"formula_anonymous": "AB3C3D3E15",
"energy": -359.90444191,
"energy_per_atom": -7.1980888382,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -329.28644191,
"band_gap": 1.4613,
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"is_magnetic": true,
"total_magnetization": 24.0145103,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.989000Z",
"spacegroup": 176
},
{
"id": "mp-1643923",
"created_at": "2022-09-04T14:40:14.239184Z",
"structure_string": "Sr8 La2 Mn10 O26\n1.0\n-0.000217 -7.628959 -0.000038\n8.886386 -3.814228 -0.039406\n0.004465 0.000042 8.872888\nSr La Mn O\n8 2 10 26\ndirect\n0.093145 0.316572 0.901339 Sr\n0.590237 0.316615 0.901297 Sr\n0.908126 0.687136 0.099549 Sr\n0.404722 0.687144 0.099455 Sr\n0.805589 0.888716 0.708181 Sr\n0.305765 0.888652 0.708169 Sr\n0.195005 0.110745 0.292893 Sr\n0.694209 0.110736 0.292914 Sr\n0.002474 0.499987 0.501213 La\n0.497526 0.500001 0.501352 La\n0.499330 0.001056 0.999309 Mn\n0.997023 0.005908 0.002514 Mn\n0.197082 0.605767 0.799208 Mn\n0.801487 0.396797 0.203659 Mn\n0.598328 0.803444 0.391307 Mn\n0.696950 0.606253 0.801132 Mn\n0.303404 0.393191 0.199954 Mn\n0.405024 0.190210 0.603472 Mn\n0.901860 0.196516 0.606361 Mn\n0.098856 0.802105 0.392855 Mn\n0.246266 0.507293 0.989999 O\n0.752697 0.494707 0.018362 O\n0.296224 0.407490 0.671728 O\n0.791974 0.416017 0.687044 O\n0.209559 0.580913 0.316671 O\n0.707418 0.585145 0.314856 O\n0.170545 0.149798 0.581335 O\n0.679711 0.149804 0.581375 O\n0.837618 0.826941 0.404926 O\n0.335438 0.827015 0.404914 O\n0.456946 0.086068 0.800930 O\n0.950596 0.098788 0.803615 O\n0.043210 0.913539 0.202834 O\n0.541011 0.918162 0.201485 O\n0.091801 0.816294 0.913128 O\n0.598770 0.802699 0.915885 O\n0.400155 0.199568 0.084385 O\n0.899408 0.201074 0.097333 O\n0.140972 0.718108 0.594588 O\n0.635631 0.728792 0.588246 O\n0.364797 0.270457 0.405914 O\n0.853898 0.292068 0.407108 O\n0.948883 0.602057 0.789956 O\n0.449158 0.602076 0.790064 O\n0.048238 0.398785 0.213651 O\n0.552938 0.398790 0.213533 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Sr",
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr",
"density": 5.3667821624676915,
"density_atomic": 0.07647088327112696,
"volume": 601.536140715249,
"volume_molar": 7.875076764379123,
"formula_full": "Sr8 La2 Mn10 O26",
"formula_reduced": "Sr4LaMn5O13",
"formula_anonymous": "AB4C5D13",
"energy": -363.83005338,
"energy_per_atom": -7.909348986521739,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:45.777000Z",
"spacegroup": 8
},
{
"id": "mp-722866",
"created_at": "2022-09-04T14:46:04.399875Z",
"structure_string": "Sb4 H24 C4 N12 F16\n1.0\n5.164228 0.000000 0.000000\n0.000000 10.633280 0.000000\n0.000000 0.000000 12.509236\nSb H C N F\n4 24 4 12 16\ndirect\n0.399457 0.120080 0.071089 Sb\n0.100543 0.879920 0.571089 Sb\n0.899457 0.379920 0.928911 Sb\n0.600543 0.620080 0.428911 Sb\n0.624565 0.603912 0.057385 H\n0.875435 0.396088 0.557385 H\n0.124565 0.896088 0.942615 H\n0.375435 0.103912 0.442615 H\n0.578924 0.767149 0.073906 H\n0.921076 0.232851 0.573906 H\n0.078924 0.732851 0.926094 H\n0.421076 0.267149 0.426094 H\n0.334676 0.465055 0.144857 H\n0.165324 0.534945 0.644857 H\n0.834676 0.034945 0.855143 H\n0.665324 0.965055 0.355143 H\n0.089049 0.527067 0.225750 H\n0.410951 0.472933 0.725750 H\n0.589049 0.972933 0.774250 H\n0.910951 0.027067 0.274250 H\n0.080532 0.742947 0.265906 H\n0.419468 0.257053 0.765906 H\n0.580532 0.757053 0.734094 H\n0.919468 0.242947 0.234094 H\n0.250708 0.843658 0.181414 H\n0.249292 0.156342 0.681414 H\n0.750708 0.656342 0.818586 H\n0.749292 0.343658 0.318586 H\n0.331837 0.656480 0.159517 C\n0.168163 0.343520 0.659517 C\n0.831837 0.843520 0.840483 C\n0.668163 0.156480 0.340483 C\n0.528211 0.676970 0.092145 N\n0.971789 0.323030 0.592145 N\n0.028211 0.823030 0.907855 N\n0.471789 0.176970 0.407855 N\n0.257342 0.539692 0.184174 N\n0.242658 0.460308 0.684174 N\n0.757342 0.960308 0.815826 N\n0.742658 0.039692 0.315826 N\n0.214424 0.754482 0.206657 N\n0.285576 0.245518 0.706657 N\n0.714424 0.745518 0.793343 N\n0.785576 0.254482 0.293343 N\n0.151837 0.096266 0.952344 F\n0.348163 0.903734 0.452344 F\n0.651837 0.403734 0.047656 F\n0.848163 0.596266 0.547656 F\n0.139677 0.268986 0.106259 F\n0.360323 0.731014 0.606259 F\n0.639677 0.231014 0.893741 F\n0.860323 0.768986 0.393741 F\n0.170591 0.031648 0.177185 F\n0.329409 0.968352 0.677185 F\n0.670591 0.468352 0.822815 F\n0.829409 0.531648 0.322815 F\n0.484136 0.934587 0.036073 F\n0.015864 0.065413 0.536073 F\n0.984136 0.565413 0.963927 F\n0.515864 0.434587 0.463927 F\n",
"nsites": 60,
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"elements": [
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"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N-Sb",
"density": 2.4931163740269775,
"density_atomic": 0.08734696235936583,
"volume": 686.9157023817951,
"volume_molar": 6.8945050833290615,
"formula_full": "Sb4 H24 C4 N12 F16",
"formula_reduced": "SbH6CN3F4",
"formula_anonymous": "ABC3D4E6",
"energy": -341.02345897,
"energy_per_atom": -5.683724316166666,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:18.613000Z",
"spacegroup": 19
},
{
"id": "mp-1213618",
"created_at": "2022-09-04T14:40:23.342760Z",
"structure_string": "Cs4 La4 H16 S8 O32\n1.0\n20.630208 0.000000 0.000000\n0.000000 6.321294 0.000000\n0.000000 0.433701 9.241226\nCs La H S O\n4 4 16 8 32\ndirect\n0.205911 0.862194 0.627540 Cs\n0.794089 0.137806 0.372460 Cs\n0.705911 0.137806 0.872460 Cs\n0.294089 0.862194 0.127540 Cs\n0.360346 0.373913 0.772457 La\n0.639654 0.626087 0.227543 La\n0.860346 0.626087 0.727543 La\n0.139654 0.373913 0.272457 La\n0.004350 0.665978 0.672949 H\n0.995650 0.334022 0.327051 H\n0.504350 0.334022 0.827051 H\n0.495650 0.665978 0.172949 H\n0.105310 0.258337 0.572127 H\n0.894690 0.741663 0.427873 H\n0.605310 0.741663 0.927873 H\n0.394690 0.258337 0.072127 H\n0.444540 0.305678 0.522020 H\n0.555460 0.694322 0.477980 H\n0.944540 0.694322 0.977980 H\n0.055460 0.305678 0.022020 H\n0.100783 0.874797 0.863944 H\n0.899217 0.125203 0.136056 H\n0.600783 0.125203 0.636056 H\n0.399217 0.874797 0.363944 H\n0.217792 0.378352 0.898692 S\n0.782208 0.621648 0.101308 S\n0.717792 0.621648 0.601308 S\n0.282208 0.378352 0.398692 S\n0.427260 0.810771 0.775914 S\n0.572740 0.189229 0.224086 S\n0.927260 0.189229 0.724086 S\n0.072740 0.810771 0.275914 S\n0.411899 0.657055 0.903175 O\n0.588101 0.342945 0.096825 O\n0.911899 0.342945 0.596825 O\n0.088101 0.657055 0.403175 O\n0.160568 0.406539 0.809087 O\n0.839432 0.593461 0.190913 O\n0.660568 0.593461 0.690913 O\n0.339432 0.406539 0.309087 O\n0.298580 0.361642 0.557103 O\n0.701420 0.638358 0.442897 O\n0.798580 0.638358 0.942897 O\n0.201420 0.361642 0.057103 O\n0.756998 0.814812 0.635312 O\n0.243002 0.185188 0.364688 O\n0.256998 0.185188 0.864688 O\n0.743002 0.814812 0.135312 O\n0.265412 0.560740 0.874753 O\n0.734588 0.439260 0.125247 O\n0.765412 0.439260 0.625247 O\n0.234588 0.560740 0.374753 O\n0.387007 0.008103 0.795418 O\n0.612993 0.991897 0.204582 O\n0.887007 0.991897 0.704582 O\n0.112993 0.008103 0.295418 O\n0.495231 0.860740 0.763483 O\n0.504769 0.139260 0.236517 O\n0.995231 0.139260 0.736517 O\n0.004769 0.860740 0.263483 O\n0.400236 0.700875 0.646815 O\n0.599764 0.299125 0.353185 O\n0.900236 0.299125 0.853185 O\n0.099764 0.700875 0.146815 O\n",
"nsites": 64,
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"elements": [
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"La",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-La-O-S",
"density": 2.579205512256135,
"density_atomic": 0.053105657032970814,
"volume": 1205.1446790360847,
"volume_molar": 11.339923270813006,
"formula_full": "Cs4 La4 H16 S8 O32",
"formula_reduced": "CsLaH4(SO4)2",
"formula_anonymous": "ABC2D4E8",
"energy": -351.28645488,
"energy_per_atom": -5.4888508575,
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"band_gap": 2.744,
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"updated_at": "2021-11-28T01:34:53.428000Z",
"spacegroup": 14
},
{
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"updated_at": "2021-11-28T01:35:31.305000Z",
"spacegroup": 14
},
{
"id": "mp-561154",
"created_at": "2022-09-04T14:43:59.499599Z",
"structure_string": "La4 B12 O24\n1.0\n11.833545 0.000000 0.000000\n0.000000 4.276409 0.000000\n0.000000 0.154763 7.350089\nLa B O\n4 12 24\ndirect\n0.377334 0.783949 0.880125 La\n0.622666 0.216051 0.119875 La\n0.877334 0.216051 0.619875 La\n0.122666 0.783949 0.380125 La\n0.166046 0.322849 0.710947 B\n0.833954 0.677151 0.289053 B\n0.593654 0.196026 0.626136 B\n0.666046 0.677151 0.789053 B\n0.621895 0.689141 0.427508 B\n0.121895 0.310859 0.072492 B\n0.093654 0.803974 0.873864 B\n0.333954 0.322849 0.210947 B\n0.378105 0.310859 0.572492 B\n0.878105 0.689141 0.927508 B\n0.406346 0.803974 0.373864 B\n0.906346 0.196026 0.126136 B\n0.627572 0.847929 0.610804 O\n0.715736 0.779677 0.307565 O\n0.909471 0.750495 0.437711 O\n0.024297 0.205021 0.180736 O\n0.409471 0.249505 0.062289 O\n0.620272 0.350313 0.453544 O\n0.127572 0.152071 0.889196 O\n0.215736 0.220323 0.192435 O\n0.975703 0.794979 0.819264 O\n0.872428 0.847929 0.110804 O\n0.832564 0.333652 0.264005 O\n0.475703 0.205021 0.680736 O\n0.332564 0.666348 0.235995 O\n0.524297 0.794979 0.319264 O\n0.120272 0.649687 0.046456 O\n0.167436 0.666348 0.735995 O\n0.590529 0.750495 0.937711 O\n0.284264 0.220323 0.692435 O\n0.372428 0.152071 0.389196 O\n0.784264 0.779677 0.807565 O\n0.879728 0.350313 0.953544 O\n0.090529 0.249505 0.562289 O\n0.667436 0.333652 0.764005 O\n0.379728 0.649687 0.546456 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"La",
"B",
"O"
],
"chemical_system": "B-La-O",
"density": 4.773951464810119,
"density_atomic": 0.10754080719971136,
"volume": 371.951829650274,
"volume_molar": 5.599865685233729,
"formula_full": "La4 B12 O24",
"formula_reduced": "La(BO2)3",
"formula_anonymous": "AB3C6",
"energy": -345.84490859,
"energy_per_atom": -8.64612271475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.35690859,
"band_gap": 4.1959,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.39e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.370000Z",
"spacegroup": 14
}
]
}